retrievium

C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)[C@H]([C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CCCC4)C)Br)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(=O)[C@H]([C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CCCC4)C)Br)C
Molar mass	451.18478
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	9.87221
Number of basis functions	507
Zero Point Vibrational Energy	0.607986
InChI	InChI=1/C24H36BrO3/c1-14(7-12-19(26)27)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(25)22(28)24(17,18)3/h14-18,20-21H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,20+,21+,23+,24-/m1/s1
Number of occupied orbitals	120
Energy at 0K	-3723.6859
Input SMILES	[O-]C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)[C@H]([C@@H]1[C@@H]2CC[C@@H]2[C@]1(C)CCCC2)Br)C
Number of orbitals	507
Number of virtual orbitals	387
Standard InChI	InChI=1S/C24H36BrO3/c1-14(7-12-19(26)27)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(25)22(28)24(17,18)3/h14-18,20-21H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,20+,21+,23+,24-/m1/s1
Total Energy	-3723.659887
Entropy	2.825356D-04
Number of imaginary frequencies	0
Enthalpy	-3723.658943
Standard InChI Key	InChIKey=MIBZUNYBBAZHOW-ZEEIQBFNSA-N
Final Isomeric SMILES	C[C@H](CC[C]([O])[O])[C@H]1CC[C@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H](Br)C(=O)[C@]12C
SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)[C@H]([C@@H]1[C@@H]2CC[C@@H]2[C@]1(C)CCCC2)Br)CC[C]([O])[O]
Gibbs energy	-3723.743181
Thermal correction to Energy	0.633998
Thermal correction to Enthalpy	0.634943
Thermal correction to Gibbs energy	0.550705