| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2(C)C(=C1)C=NNC2=N |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44202 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.217207 |
| InChI | InChI=1/C8H18N4/c1-5-3-6-4-10-12-7(9)8(6,2)11-5/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6-,7-,8-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.434223 |
| Input SMILES | CC1NC2(C)C(=C1)C=NNC2=N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-3-6-4-10-12-7(9)8(6,2)11-5/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6-,7-,8-/m1/s1 |
| Total Energy | -527.424053 |
| Entropy | 1.559081D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.423108 |
| Standard InChI Key | InChIKey=WLXWXLGIUNECIE-WCTZXXKLSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H]2CNN[C@@H](N)[C@]2(C)N1 |
| SMILES | C[C@@H]1C[C@H]2[C@](N1)(C)[C@H](N)NNC2 |
| Gibbs energy | -527.469592 |
| Thermal correction to Energy | 0.227377 |
| Thermal correction to Enthalpy | 0.228322 |
| Thermal correction to Gibbs energy | 0.181838 |
