| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=C1CC2CN2C1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.3664 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254039 |
| InChI | InChI=1/C9H17N3/c1-7-2-3-12(7)10-8-4-9-6-11(9)5-8/h7-10H,2-6H2,1H3/t7-,8+,9-,11+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.516435 |
| Input SMILES | CC1CCN1N=C1CC2CN2C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-7-2-3-12(7)10-8-4-9-6-11(9)5-8/h7-10H,2-6H2,1H3/t7-,8+,9-,11+/m0/s1 |
| Total Energy | -512.505915 |
| Entropy | 1.659467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.504971 |
| Standard InChI Key | InChIKey=QYUUSSPTNNMIFW-QCBRBAQYSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N[C@@H]2C[C@H]3CN3C2 |
| SMILES | C[C@H]1CCN1N[C@H]1C[N@]2[C@@H](C1)C2 |
| Gibbs energy | -512.554448 |
| Thermal correction to Energy | 0.264559 |
| Thermal correction to Enthalpy | 0.265503 |
| Thermal correction to Gibbs energy | 0.216027 |
