| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1C=NC2CC1C2 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.47116 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.256176 |
| InChI | InChI=1/C9H17N3/c1-7-2-3-11(7)12-6-10-8-4-9(12)5-8/h7-10H,2-6H2,1H3/t7-,8-,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.505929 |
| Input SMILES | CC1CCN1N1C=NC2CC1C2 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-7-2-3-11(7)12-6-10-8-4-9(12)5-8/h7-10H,2-6H2,1H3/t7-,8-,9+/m0/s1 |
| Total Energy | -512.496275 |
| Entropy | 1.568204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.49533 |
| Standard InChI Key | InChIKey=WFEDUQKRYRUWMF-XHNCKOQMSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N2CNC3CC2C3 |
| SMILES | C[C@H]1CC[N@@]1[N@]1CN[C@H]2C[C@@H]1C2 |
| Gibbs energy | -512.542086 |
| Thermal correction to Energy | 0.265831 |
| Thermal correction to Enthalpy | 0.266775 |
| Thermal correction to Gibbs energy | 0.220019 |
