retrievium

CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)CO/N=C/1\CC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@H]3CCC2=C1)CC[C@@]4(C#C)O)C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)CO/N=C/1\CC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@H]3CCC2=C1)CC[C@@]4(C#C)O)C)C
Molar mass	497.30155
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.93181
Number of basis functions	622
Zero Point Vibrational Energy	0.715552
InChI	InChI=1/C29H41N2O5/c1-6-18(3)25(26(33)34)30-24(32)17-36-31-20-10-13-27(4)19(16-20)8-9-21-22(27)11-14-28(5)23(21)12-15-29(28,35)7-2/h2,16,18,21-23,25,35H,6,8-15,17H2,1,3-5H3,(H,30,32)/b31-20+/t18-,21-,22+,23+,25-,27+,28+,29+/m0/s1/f/h30H
Number of occupied orbitals	135
Energy at 0K	-1604.475938
Input SMILES	[O-]C(=O)[C@H]([C@H](CC)C)NC(=O)CO/N=C/1\CC[C@@]2(C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@]2(O)C#C)C)C
Number of orbitals	622
Number of virtual orbitals	487
Standard InChI	InChI=1S/C29H41N2O5/c1-6-18(3)25(26(33)34)30-24(32)17-36-31-20-10-13-27(4)19(16-20)8-9-21-22(27)11-14-28(5)23(21)12-15-29(28,35)7-2/h2,16,18,21-23,25,35H,6,8-15,17H2,1,3-5H3,(H,30,32)/b31-20+/t18-,21-,22+,23+,25-,27+,28+,29+/m0/s1
Total Energy	-1604.441913
Entropy	3.489418D-04
Number of imaginary frequencies	0
Enthalpy	-1604.440969
Standard InChI Key	InChIKey=OQUIPWUXGWWOKO-JHVCFPIKSA-N
Final Isomeric SMILES	CC[C@H](C)[C@H](NC(=O)CO\N=C1/CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@]4(O)C#C)[C@H]3CCC2=C1)[C]([O])[O]
SMILES	CC[C@@H]([C@@H]([C]([O])[O])[NH][C](=O)CO/N=C/1\CC[C@@]2(C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@]2(O)C#C)C)C)C
Gibbs energy	-1604.545006
Thermal correction to Energy	0.749576
Thermal correction to Enthalpy	0.750521
Thermal correction to Gibbs energy	0.646483