retrievium

c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molar mass	463.13259
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.41699
Number of basis functions	530
Zero Point Vibrational Energy	0.493703
InChI	InChI=1/C18H25NO13/c20-5-9-11(22)13(24)14(25)17(30-9)32-16-12(23)10(6-21)31-18(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-/m1/s1
Number of occupied orbitals	122
Energy at 0K	-1723.172879
Input SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O
Number of orbitals	530
Number of virtual orbitals	408
Standard InChI	InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)14(25)17(30-9)32-16-12(23)10(6-21)31-18(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-/m1/s1
Total Energy	-1723.144085
Entropy	3.074795D-04
Number of imaginary frequencies	0
Enthalpy	-1723.143141
Standard InChI Key	InChIKey=LBTDRWMZFQVCAR-CNIUZDMISA-N
Final Isomeric SMILES	[O]N([O])[C]1[CH][CH][C]([CH][CH]1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2O
SMILES	OC[C@H]1O[C@@H](O[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O
Gibbs energy	-1723.234816
Thermal correction to Energy	0.522497
Thermal correction to Enthalpy	0.523441
Thermal correction to Gibbs energy	0.431766