| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC(=N)C2C3CCC3NN12 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.10435 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.220094 |
| InChI | InChI=1/C8H16N4/c1-4-10-8(9)7-5-2-3-6(5)11-12(4)7/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6-,7-,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.437736 |
| Input SMILES | CC1=NC(=N)C2C3CCC3NN12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-10-8(9)7-5-2-3-6(5)11-12(4)7/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6-,7-,8+/m1/s1 |
| Total Energy | -527.428481 |
| Entropy | 1.522321D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.427536 |
| Standard InChI Key | InChIKey=KGCCUVRBGWOQBZ-UOLFYFMNSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@H](N)[C@H]2[C@H]3CC[C@H]3NN12 |
| SMILES | C[C@@H]1N[C@@H]([C@@H]2[N@]1N[C@H]1[C@@H]2CC1)N |
| Gibbs energy | -527.472924 |
| Thermal correction to Energy | 0.22935 |
| Thermal correction to Enthalpy | 0.230294 |
| Thermal correction to Gibbs energy | 0.184907 |
