| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC1C1=NC2CC2N1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.36611 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.193905 |
| InChI | InChI=1/C8H16N4/c1-4-7(10-3-9-4)8-11-5-2-6(5)12-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.288209 |
| Input SMILES | C=C1N=CNC1C1=NC2CC2N1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-7(10-3-9-4)8-11-5-2-6(5)12-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 |
| Total Energy | -526.279181 |
| Entropy | 1.519940D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.278237 |
| Standard InChI Key | InChIKey=GUWVIUJSVNXGIC-TVNFTVLESA-N |
| Final Isomeric SMILES | C[C@@H]1NCN[C@H]1[C@@H]2N[C@H]3C[C@H]3N2 |
| SMILES | C[C@@H]1NCN[C@H]1[C@@H]1N[C@@H]2[C@H](N1)C2 |
| Gibbs energy | -526.323554 |
| Thermal correction to Energy | 0.202932 |
| Thermal correction to Enthalpy | 0.203876 |
| Thermal correction to Gibbs energy | 0.158559 |
