retrievium

C[C@]12C[C@H]([C@@]3([C@H]([C@H]1C[C@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@]12C[C@H]([C@@]3([C@H]([C@H]1C[C@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
Molar mass	452.20105
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.44094
Number of basis functions	540
Zero Point Vibrational Energy	0.55659
InChI	InChI=1/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14+,16+,17-,19+,21+,22+,23-,24-/m1/s1
Number of occupied orbitals	120
Energy at 0K	-1573.704714
Input SMILES	OCC(=O)[C@@]12OC(O[C@H]1C[C@H]1[C@]2(C)C[C@@H](O)[C@@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
Number of orbitals	540
Number of virtual orbitals	420
Standard InChI	InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14+,16+,17-,19+,21+,22+,23-,24-/m1/s1
Total Energy	-1573.677133
Entropy	2.813852D-04
Number of imaginary frequencies	0
Enthalpy	-1573.676189
Standard InChI Key	InChIKey=FEBLZLNTKCEFIT-PXWWRVHTSA-N
Final Isomeric SMILES	CC1(C)O[C@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
SMILES	OCC(=O)[C@@]12OC(O[C@H]1C[C@H]1[C@]2(C)C[C@@H](O)[C@@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
Gibbs energy	-1573.760084
Thermal correction to Energy	0.584171
Thermal correction to Enthalpy	0.585116
Thermal correction to Gibbs energy	0.50122