retrievium

CC(=O)O[C@H]1CC[C@]2([C@H]3CC[C@@H]4[C@@H]5CC(CC[C@@]5(CC[C@@]4([C@]3(CC[C@@H]2C1(C)C)C)C)C(=O)[O-])(C)C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=O)O[C@H]1CC[C@]2([C@H]3CC[C@@H]4[C@@H]5CC(CC[C@@]5(CC[C@@]4([C@]3(CC[C@@H]2C1(C)C)C)C)C(=O)[O-])(C)C)C
Molar mass	499.37874
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.0121
Number of basis functions	642
Zero Point Vibrational Energy	0.846795
InChI	InChI=1/C32H51O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h21-25H,9-19H2,1-8H3/t21-,22+,23-,24-,25+,29-,30+,31+,32+/m1/s1
Number of occupied orbitals	138
Energy at 0K	-1540.106107
Input SMILES	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C
Number of orbitals	642
Number of virtual orbitals	504
Standard InChI	InChI=1S/C32H51O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h21-25H,9-19H2,1-8H3/t21-,22+,23-,24-,25+,29-,30+,31+,32+/m1/s1
Total Energy	-1540.073359
Entropy	3.160288D-04
Number of imaginary frequencies	0
Enthalpy	-1540.072415
Standard InChI Key	InChIKey=ILYKBOGWZABXMV-PSJUZWRCSA-N
Final Isomeric SMILES	CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2CC[C@@H]4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@]34C)[C]([O])[O])C1(C)C
SMILES	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)[C]([O])[O])C)C
Gibbs energy	-1540.166639
Thermal correction to Energy	0.879543
Thermal correction to Enthalpy	0.880487
Thermal correction to Gibbs energy	0.786263