| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1=CN=CNNC21 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96611 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.222049 |
| InChI | InChI=1/C8H16N4/c1-6-2-12-3-7(4-12)8(6)11-10-5-9-1/h6-11H,1-5H2/t6-,8-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.362432 |
| Input SMILES | C1C2CN1CC1=CN=CNNC21 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-6-2-12-3-7(4-12)8(6)11-10-5-9-1/h6-11H,1-5H2/t6-,8-/m1/s1 |
| Total Energy | -527.354033 |
| Entropy | 1.443367D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.353089 |
| Standard InChI Key | InChIKey=AHZYCFYRDYTNEN-HTRCEHHLSA-N |
| Final Isomeric SMILES | C1NC[C@@H]2CN3CC(C3)[C@@H]2NN1 |
| SMILES | C1NC[C@H]2[C@@H](NN1)[C@@H]1C[N@](C2)C1 |
| Gibbs energy | -527.396123 |
| Thermal correction to Energy | 0.230448 |
| Thermal correction to Enthalpy | 0.231393 |
| Thermal correction to Gibbs energy | 0.188359 |
