| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(CO)/C=N/NC(=O)c1cc(c(c(c1)O)O)O |
| Molar mass | 268.10592 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54134 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.300359 |
| InChI | InChI=1/C12H16N2O5/c1-12(2,6-15)5-13-14-11(19)7-3-8(16)10(18)9(17)4-7/h3-5,15-18H,6H2,1-2H3,(H,14,19)/b13-5+/f/h14H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -946.587629 |
| Input SMILES | OCC(/C=N/NC(=O)c1cc(O)c(c(c1)O)O)(C)C |
| Number of orbitals | 317 |
| Number of virtual orbitals | 246 |
| Standard InChI | InChI=1S/C12H16N2O5/c1-12(2,6-15)5-13-14-11(19)7-3-8(16)10(18)9(17)4-7/h3-5,15-18H,6H2,1-2H3,(H,14,19)/b13-5+ |
| Total Energy | -946.568603 |
| Entropy | 2.287439D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -946.567659 |
| Standard InChI Key | InChIKey=BUQKRKBSNBOALP-WLRTZDKTSA-N |
| Final Isomeric SMILES | CC(C)(CO)\C=N\NC(=O)[C]1[CH][C](O)[C](O)[C](O)[CH]1 |
| SMILES | OCC(/C=N/NC(=O)[C]1[CH][C]([C]([C]([CH]1)O)O)O)(C)C |
| Gibbs energy | -946.635859 |
| Thermal correction to Energy | 0.319385 |
| Thermal correction to Enthalpy | 0.320329 |
| Thermal correction to Gibbs energy | 0.252129 |
