retrievium

C[C@H]1CCC(=[NH+]C1)[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@@H]4[C@@H]3CC=C5[C@]4(CC[C@@H](C5)OC(=O)C)C)C)OC(=O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H]1CCC(=[NH+]C1)[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@@H]4[C@@H]3CC=C5[C@]4(CC[C@@H](C5)OC(=O)C)C)C)OC(=O)C
Molar mass	498.35833
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.22296
Number of basis functions	636
Zero Point Vibrational Energy	0.81152
InChI	InChI=1/C31H48NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29,32H,7,9-17H2,1-6H3/t18-,19+,23-,24-,25+,26-,28+,29+,30+,31+/m0/s1
Number of occupied orbitals	136
Energy at 0K	-1554.818429
Input SMILES	C[C@H]1CCC(=[NH+]C1)[C@H]([C@@H]1[C@H](OC(=O)C)C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)OC(=O)C)C
Number of orbitals	636
Number of virtual orbitals	500
Standard InChI	InChI=1S/C31H48NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29,32H,7,9-17H2,1-6H3/t18-,19+,23-,24-,25+,26-,28+,29+,30+,31+/m0/s1
Total Energy	-1554.784666
Entropy	3.399899D-04
Number of imaginary frequencies	0
Enthalpy	-1554.783722
Standard InChI Key	InChIKey=BBEMOVVVEFSJNP-CSNMDPFUSA-N
Final Isomeric SMILES	C[C@H]1CC[C](NC1)[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@H]4CC=C5C[C@H](CC[C@@]5(C)[C@@H]4CC[C@@]23C)OC(C)=O)OC(C)=O
SMILES	C[C@H]1CC[C]([NH]C1)[C@H]([C@@H]1[C@H](OC(=O)C)C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)OC(=O)C)C
Gibbs energy	-1554.88509
Thermal correction to Energy	0.845283
Thermal correction to Enthalpy	0.846227
Thermal correction to Gibbs energy	0.744859