| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C2CN2C1=N |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.91906 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.220573 |
| InChI | InChI=1/C8H16N4/c1-4-7-5(2-10-11-7)6-3-12(6)8(4)9/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6+,7+,8-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.39177 |
| Input SMILES | CC1C2NN=CC2C2CN2C1=N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-7-5(2-10-11-7)6-3-12(6)8(4)9/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6+,7+,8-,12+/m0/s1 |
| Total Energy | -527.382815 |
| Entropy | 1.489686D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.38187 |
| Standard InChI Key | InChIKey=DERZWPXSQLPRHB-MKOYVBBXSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H](N)N2C[C@@H]2[C@H]3CNN[C@H]13 |
| SMILES | C[C@H]1[C@H]2NNC[C@@H]2[C@@H]2[N@]([C@@H]1N)C2 |
| Gibbs energy | -527.426285 |
| Thermal correction to Energy | 0.229529 |
| Thermal correction to Enthalpy | 0.230473 |
| Thermal correction to Gibbs energy | 0.186059 |
