| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C[C@H]2[C@@](CCN2O)(c3c1non3)O |
| Molar mass | 197.08004 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.5117 |
| Number of basis functions | 232 |
| Zero Point Vibrational Energy | 0.217189 |
| InChI | InChI=1/C8H11N3O3/c12-8-3-4-11(13)6(8)2-1-5-7(8)10-14-9-5/h6,12-13H,1-4H2/t6-,8-/m0/s1 |
| Number of occupied orbitals | 52 |
| Energy at 0K | -696.882332 |
| Input SMILES | ON1CC[C@@]2([C@@H]1CCc1c2non1)O |
| Number of orbitals | 232 |
| Number of virtual orbitals | 180 |
| Standard InChI | InChI=1S/C8H11N3O3/c12-8-3-4-11(13)6(8)2-1-5-7(8)10-14-9-5/h6,12-13H,1-4H2/t6-,8-/m0/s1 |
| Total Energy | -696.871726 |
| Entropy | 1.612913D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -696.870781 |
| Standard InChI Key | InChIKey=FEWFJNIYXCOHBF-XPUUQOCRSA-N |
| Final Isomeric SMILES | ON1CC[C@]2(O)[C@@H]1CCc3nonc23 |
| SMILES | ON1CC[C@@]2([C@@H]1CC[C]1[C]2=NON=1)O |
| Gibbs energy | -696.91887 |
| Thermal correction to Energy | 0.227795 |
| Thermal correction to Enthalpy | 0.228739 |
| Thermal correction to Gibbs energy | 0.180651 |
