| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC(N)=C2C3CN3CCN12 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.50924 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219182 |
| InChI | InChI=1/C8H16N4/c1-5-10-8(9)7-6-4-11(6)2-3-12(5)7/h5-8,10H,2-4,9H2,1H3/t5-,6+,7-,8-,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.456295 |
| Input SMILES | CC1=NC(N)=C2C3CN3CCN12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-5-10-8(9)7-6-4-11(6)2-3-12(5)7/h5-8,10H,2-4,9H2,1H3/t5-,6+,7-,8-,11+/m0/s1 |
| Total Energy | -527.446248 |
| Entropy | 1.562435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.445304 |
| Standard InChI Key | InChIKey=INUOURIVXJRALJ-SSPLTPSTSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H](N)[C@@H]2[C@H]3CN3CCN12 |
| SMILES | N[C@H]1N[C@@H]([N@@]2[C@H]1[C@H]1C[N@]1CC2)C |
| Gibbs energy | -527.491888 |
| Thermal correction to Energy | 0.229229 |
| Thermal correction to Enthalpy | 0.230174 |
| Thermal correction to Gibbs energy | 0.183589 |
