| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N=C1NC=C(C)N1 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.78 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.238001 |
| InChI | InChI=1/C8H18N4/c1-5-4-9-8(10-5)11-12-6(2)7(12)3/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,12?/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.564066 |
| Input SMILES | CC1C(C)N1N=C1NC=C(C)N1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-4-9-8(10-5)11-12-6(2)7(12)3/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,12?/m0/s1 |
| Total Energy | -528.551649 |
| Entropy | 1.779608D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.550705 |
| Standard InChI Key | InChIKey=JEBRPHJVCKRHJM-UGBUEICISA-N |
| Final Isomeric SMILES | C[C@H]1CN[C@@H](N1)NN2[C@H](C)[C@@H]2C |
| SMILES | C[C@H]1CN[C@@H](N1)NN1[C@H]([C@H]1C)C |
| Gibbs energy | -528.603764 |
| Thermal correction to Energy | 0.250417 |
| Thermal correction to Enthalpy | 0.251362 |
| Thermal correction to Gibbs energy | 0.198302 |
