| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(CN1N1N=CC=N1)C=C |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.91307 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216282 |
| InChI | InChI=1/C8H18N4/c1-3-8-6-11(7(8)2)12-9-4-5-10-12/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.380681 |
| Input SMILES | CC1C(CN1N1N=CC=N1)C=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-3-8-6-11(7(8)2)12-9-4-5-10-12/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1 |
| Total Energy | -527.370326 |
| Entropy | 1.626732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.369382 |
| Standard InChI Key | InChIKey=PYXQDNZOZBCGKD-JGVFFNPUSA-N |
| Final Isomeric SMILES | CC[C@@H]1CN([C@H]1C)N2NCCN2 |
| SMILES | CC[C@@H]1C[N@@]([C@H]1C)N1NCCN1 |
| Gibbs energy | -527.417883 |
| Thermal correction to Energy | 0.226637 |
| Thermal correction to Enthalpy | 0.227582 |
| Thermal correction to Gibbs energy | 0.17908 |
