| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=C1C=CNC1C |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59876 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253 |
| InChI | InChI=1/C9H19N3/c1-7-4-6-12(7)11-9-3-5-10-8(9)2/h7-11H,3-6H2,1-2H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.547541 |
| Input SMILES | CC1CCN1N=C1C=CNC1C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-4-6-12(7)11-9-3-5-10-8(9)2/h7-11H,3-6H2,1-2H3/t7-,8-,9-/m0/s1 |
| Total Energy | -512.536361 |
| Entropy | 1.684689D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.535417 |
| Standard InChI Key | InChIKey=YVKUCPLLODNBJH-CIUDSAMLSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N[C@H]2CCN[C@H]2C |
| SMILES | C[C@@H]1NCC[C@@H]1NN1CC[C@@H]1C |
| Gibbs energy | -512.585646 |
| Thermal correction to Energy | 0.26418 |
| Thermal correction to Enthalpy | 0.265124 |
| Thermal correction to Gibbs energy | 0.214895 |
