retrievium

CC(C)(C)C(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)N)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)(C)C(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)N)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
Molar mass	515.30943
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	15.78166
Number of basis functions	630
Zero Point Vibrational Energy	0.754031
InChI	InChI=1/C26H45NO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13,27H2,1-12H3/t14-,15+,16-,17-,18+/m0/s1
Number of occupied orbitals	140
Energy at 0K	-1738.331131
Input SMILES	N[C@@H]1O[C@@H](COC(=O)C(C)(C)C)[C@H]([C@@H]([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
Number of orbitals	630
Number of virtual orbitals	490
Standard InChI	InChI=1S/C26H45NO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13,27H2,1-12H3/t14-,15+,16-,17-,18+/m0/s1
Total Energy	-1738.291202
Entropy	3.969076D-04
Number of imaginary frequencies	0
Enthalpy	-1738.290258
Standard InChI Key	InChIKey=IPRZVEFFDTWBGV-FLXSYLCISA-N
Final Isomeric SMILES	CC(C)(C)C(=O)OC[C@@H]1O[C@@H](N)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
SMILES	N[C@@H]1O[C@@H](COC(=O)C(C)(C)C)[C@H]([C@@H]([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
Gibbs energy	-1738.408596
Thermal correction to Energy	0.79396
Thermal correction to Enthalpy	0.794904
Thermal correction to Gibbs energy	0.676566