| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C2C1CC(N)C1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.94817 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254701 |
| InChI | InChI=1/C9H17N3/c1-4-11-8-7(9(8)12-4)5-2-6(10)3-5/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9- |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.557958 |
| Input SMILES | CC1=NC2C(N1)C2C1CC(N)C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-4-11-8-7(9(8)12-4)5-2-6(10)3-5/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9- |
| Total Energy | -512.547121 |
| Entropy | 1.656515D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.546176 |
| Standard InChI Key | InChIKey=LSZBNCHQFPZZPH-QXROFAQESA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H]2[C@@H](N1)[C@H]2[C@H]3C[C@@H](N)C3 |
| SMILES | N[C@@H]1C[C@@H](C1)[C@@H]1[C@H]2[C@@H]1N[C@@H](N2)C |
| Gibbs energy | -512.595565 |
| Thermal correction to Energy | 0.265538 |
| Thermal correction to Enthalpy | 0.266482 |
| Thermal correction to Gibbs energy | 0.217093 |
