retrievium

C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1([C@H](C[C@H]3[C@@H]2CC[C@@H]4[C@]3(CC[C@H](C4)OC=O)C)OC=O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1([C@H](C[C@H]3[C@@H]2CC[C@@H]4[C@]3(CC[C@H](C4)OC=O)C)OC=O)C
Molar mass	447.27466
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.30297
Number of basis functions	558
Zero Point Vibrational Energy	0.671059
InChI	InChI=1/C26H39O6/c1-16(4-9-24(29)30)20-7-8-21-19-6-5-17-12-18(31-14-27)10-11-25(17,2)22(19)13-23(32-15-28)26(20,21)3/h14-23H,4-13H2,1-3H3/t16-,17+,18-,19-,20-,21+,22+,23+,25-,26+/m1/s1
Number of occupied orbitals	122
Energy at 0K	-1455.813879
Input SMILES	O=CO[C@H]1C[C@H]2[C@@H]([C@H]3[C@]1(C)[C@H](CC3)[C@@H](CCC(=O)[O-])C)CC[C@@H]1[C@@]2(C)CC[C@H](C1)OC=O
Number of orbitals	558
Number of virtual orbitals	436
Standard InChI	InChI=1S/C26H39O6/c1-16(4-9-24(29)30)20-7-8-21-19-6-5-17-12-18(31-14-27)10-11-25(17,2)22(19)13-23(32-15-28)26(20,21)3/h14-23H,4-13H2,1-3H3/t16-,17+,18-,19-,20-,21+,22+,23+,25-,26+/m1/s1
Total Energy	-1455.784179
Entropy	3.111119D-04
Number of imaginary frequencies	0
Enthalpy	-1455.783235
Standard InChI Key	InChIKey=LPZSCNIUVPVZRH-WJJZXVNKSA-N
Final Isomeric SMILES	C[C@H](CCC([O])=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](CC[C@@]4(C)[C@H]3C[C@H](OC=O)[C@@]12C)OC=O
SMILES	O=CO[C@H]1C[C@H]2[C@@H]([C@H]3[C@]1(C)[C@H](CC3)[C@@H](CC[C]([O])=O)C)CC[C@@H]1[C@@]2(C)CC[C@H](C1)OC=O
Gibbs energy	-1455.875993
Thermal correction to Energy	0.700759
Thermal correction to Enthalpy	0.701703
Thermal correction to Gibbs energy	0.608945