| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN3CC(C3)N=CN=CN12 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.56858 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219687 |
| InChI | InChI=1/C8H16N4/c1-7-2-11(1)3-8-4-12(8)6-9-5-10-7/h7-10H,1-6H2/t8-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.345068 |
| Input SMILES | C1C2CN3CC(C3)N=CN=CN12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-7-2-11(1)3-8-4-12(8)6-9-5-10-7/h7-10H,1-6H2/t8-,12-/m1/s1 |
| Total Energy | -527.336229 |
| Entropy | 1.467181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.335284 |
| Standard InChI Key | InChIKey=GQPMDUFCBMIPBL-PRHODGIISA-N |
| Final Isomeric SMILES | C1NCN2C[C@H]2CN3CC(C3)N1 |
| SMILES | C1NC[N@]2C[C@H]2C[N@]2C[C@@H](N1)C2 |
| Gibbs energy | -527.379028 |
| Thermal correction to Energy | 0.228526 |
| Thermal correction to Enthalpy | 0.22947 |
| Thermal correction to Gibbs energy | 0.185726 |
