| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1C(=C)CN=C1C |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.79387 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.251975 |
| InChI | InChI=1/C9H19N3/c1-7-4-5-11(7)12-8(2)6-10-9(12)3/h7-10H,4-6H2,1-3H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.553419 |
| Input SMILES | CC1CCN1N1C(=C)CN=C1C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-4-5-11(7)12-8(2)6-10-9(12)3/h7-10H,4-6H2,1-3H3/t7-,8+,9-/m0/s1 |
| Total Energy | -512.542068 |
| Entropy | 1.666108D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.541124 |
| Standard InChI Key | InChIKey=FWPSZHUZUHJPJX-YIZRAAEISA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N2[C@H](C)CN[C@@H]2C |
| SMILES | C[C@@H]1CN[C@@H]([N@]1[N@]1CC[C@@H]1C)C |
| Gibbs energy | -512.590799 |
| Thermal correction to Energy | 0.263326 |
| Thermal correction to Enthalpy | 0.26427 |
| Thermal correction to Gibbs energy | 0.214595 |
