| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1C(C)=NN=C1C |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.26763 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239048 |
| InChI | InChI=1/C8H18N4/c1-5-6(2)11(5)12-7(3)9-10-8(12)4/h5-10H,1-4H3/t5-,6+,7-,8+,11- |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.545298 |
| Input SMILES | CC1C(C)N1N1C(C)=NN=C1C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-6(2)11(5)12-7(3)9-10-8(12)4/h5-10H,1-4H3/t5-,6+,7-,8+,11- |
| Total Energy | -528.533711 |
| Entropy | 1.664900D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.532767 |
| Standard InChI Key | InChIKey=QNQQROMURPGPOR-IICOOTJYSA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@H](C)N1N2[C@@H](C)[C@H]2C |
| SMILES | C[C@@H]1NN[C@@H]([N@@]1[N@@]1[C@@H]([C@@H]1C)C)C |
| Gibbs energy | -528.582406 |
| Thermal correction to Energy | 0.250635 |
| Thermal correction to Enthalpy | 0.251579 |
| Thermal correction to Gibbs energy | 0.20194 |
