retrievium

C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C(=O)[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C(=O)[O-]
Molar mass	455.35252
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.71904
Number of basis functions	589
Zero Point Vibrational Energy	0.779528
InChI	InChI=1/C30H47O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3/t18-,19-,21+,22+,23+,24+,27+,28-,29+,30-/m1/s1
Number of occupied orbitals	126
Energy at 0K	-1387.182514
Input SMILES	C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)C1=CC[C@@H]3[C@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)[O-]
Number of orbitals	589
Number of virtual orbitals	463
Standard InChI	InChI=1S/C30H47O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3/t18-,19-,21+,22+,23+,24+,27+,28-,29+,30-/m1/s1
Total Energy	-1387.152956
Entropy	2.877444D-04
Number of imaginary frequencies	0
Enthalpy	-1387.152012
Standard InChI Key	InChIKey=ZRVZYYYFZXRDIO-RCGGATOFSA-N
Final Isomeric SMILES	C[C@@H]1CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@@H]2[C@@H]1C)[C]([O])[O]
SMILES	C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)C1=CC[C@@H]3[C@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)[C]([O])[O]
Gibbs energy	-1387.237803
Thermal correction to Energy	0.809086
Thermal correction to Enthalpy	0.81003
Thermal correction to Gibbs energy	0.724239