| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC(=N)NN1C1CC=CC1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.6385 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218245 |
| InChI | InChI=1/C8H18N4/c1-6-10-8(9)11-12(6)7-4-2-3-5-7/h6-8,10-11H,2-5,9H2,1H3/t6-,8+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.454076 |
| Input SMILES | CC1=NC(=N)NN1C1CC=CC1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-10-8(9)11-12(6)7-4-2-3-5-7/h6-8,10-11H,2-5,9H2,1H3/t6-,8+/m0/s1 |
| Total Energy | -527.444041 |
| Entropy | 1.584907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.443097 |
| Standard InChI Key | InChIKey=OLKJRIJOOKCPQT-POYBYMJQSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H](N)NN1C2CCCC2 |
| SMILES | N[C@H]1N[N@@]([C@H](N1)C)C1CCCC1 |
| Gibbs energy | -527.490351 |
| Thermal correction to Energy | 0.22828 |
| Thermal correction to Enthalpy | 0.229224 |
| Thermal correction to Gibbs energy | 0.181969 |
