| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C/C(=N/O)/N)OC[C@H]1CCCO1 |
| Molar mass | 202.13174 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.61865 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.3011 |
| InChI | InChI=1/C9H18N2O3/c1-7(5-9(10)11-12)14-6-8-3-2-4-13-8/h7-8,12H,2-6H2,1H3,(H2,10,11)/t7-,8+/m0/s1/f/h10H2/b11-9- |
| Number of occupied orbitals | 55 |
| Energy at 0K | -684.404386 |
| Input SMILES | O/N=C(/C[C@@H](OC[C@H]1CCCO1)C)\N |
| Number of orbitals | 246 |
| Number of virtual orbitals | 191 |
| Standard InChI | InChI=1S/C9H18N2O3/c1-7(5-9(10)11-12)14-6-8-3-2-4-13-8/h7-8,12H,2-6H2,1H3,(H2,10,11)/t7-,8+/m0/s1 |
| Total Energy | -684.38973 |
| Entropy | 2.024015D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -684.388786 |
| Standard InChI Key | InChIKey=HKMLEBOJKQAFSD-JGVFFNPUSA-N |
| Final Isomeric SMILES | C[C@@H](C/C(N)=N/O)OC[C@H]1CCCO1 |
| SMILES | O/N=C(/C[C@@H](OC[C@H]1CCCO1)C)\N |
| Gibbs energy | -684.449132 |
| Thermal correction to Energy | 0.315756 |
| Thermal correction to Enthalpy | 0.3167 |
| Thermal correction to Gibbs energy | 0.256354 |
