| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1=CNC(=C1)C=NN2 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08746 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.19615 |
| InChI | InChI=1/C8H16N4/c1-6-2-10-11-7-4-12(5-7)8(1)3-9-6/h6-11H,1-5H2/t6-,8-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.109825 |
| Input SMILES | C1C2CN1C1=CNC(=C1)C=NN2 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-6-2-10-11-7-4-12(5-7)8(1)3-9-6/h6-11H,1-5H2/t6-,8-/m1/s1 |
| Total Energy | -526.101798 |
| Entropy | 1.400671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.100854 |
| Standard InChI Key | InChIKey=BZNFXRGZCSILIA-HTRCEHHLSA-N |
| Final Isomeric SMILES | C1NNC2CN(C2)[C@H]3CN[C@@H]1C3 |
| SMILES | N1C[C@@H]2NC[C@@H](C2)[N@]2C[C@@H](N1)C2 |
| Gibbs energy | -526.142615 |
| Thermal correction to Energy | 0.204176 |
| Thermal correction to Enthalpy | 0.20512 |
| Thermal correction to Gibbs energy | 0.163359 |
