| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C21N=CNC1=C |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.02434 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.19179 |
| InChI | InChI=1/C8H16N4/c1-4-8(10-3-9-4)6-7(8)12-5(2)11-6/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.297458 |
| Input SMILES | CC1=NC2C(N1)C21N=CNC1=C |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-8(10-3-9-4)6-7(8)12-5(2)11-6/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1 |
| Total Energy | -526.287715 |
| Entropy | 1.543183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.286771 |
| Standard InChI Key | InChIKey=ZUWFIOVPBWJJOH-UIAUGNHASA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@]23NCN[C@@H]3C |
| SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@@]12NCN[C@@H]1C |
| Gibbs energy | -526.332781 |
| Thermal correction to Energy | 0.201533 |
| Thermal correction to Enthalpy | 0.202477 |
| Thermal correction to Gibbs energy | 0.156467 |
