| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(N)C=C2C1C1CN1C2=N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.72966 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.231375 |
| InChI | InChI=1/C9H17N3/c1-4-6(10)2-5-8(4)7-3-12(7)9(5)11/h4-9H,2-3,10-11H2,1H3/t4-,5+,6-,7+,8-,9-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.39807 |
| Input SMILES | CC1C(N)C=C2C1C1CN1C2=N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-4-6(10)2-5-8(4)7-3-12(7)9(5)11/h4-9H,2-3,10-11H2,1H3/t4-,5+,6-,7+,8-,9-,12+/m0/s1 |
| Total Energy | -511.388354 |
| Entropy | 1.529096D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.38741 |
| Standard InChI Key | InChIKey=YJJYWVAWZSONLK-ZBDBFWSHSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](N)C[C@H]2[C@@H](N)N3C[C@@H]3[C@@H]12 |
| SMILES | N[C@H]1C[C@@H]2[C@H]([C@H]1C)[C@@H]1[N@]([C@@H]2N)C1 |
| Gibbs energy | -511.433 |
| Thermal correction to Energy | 0.241091 |
| Thermal correction to Enthalpy | 0.242035 |
| Thermal correction to Gibbs energy | 0.196445 |
