| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N2C=CN=C2C2CNN=C12 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.91251 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.196017 |
| InChI | InChI=1/C8H16N4/c1-5-7-6(4-10-11-7)8-9-2-3-12(5)8/h5-11H,2-4H2,1H3/t5-,6+,7+,8+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.305216 |
| Input SMILES | CC1N2C=CN=C2C2CNN=C12 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-5-7-6(4-10-11-7)8-9-2-3-12(5)8/h5-11H,2-4H2,1H3/t5-,6+,7+,8+/m1/s1 |
| Total Energy | -526.296677 |
| Entropy | 1.457253D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.295733 |
| Standard InChI Key | InChIKey=STFRMVYSKVVZRY-KVPKETBZSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H]2NNC[C@@H]2[C@H]3NCCN13 |
| SMILES | C[C@@H]1[C@@H]2NNC[C@@H]2[C@@H]2[N@]1CCN2 |
| Gibbs energy | -526.339181 |
| Thermal correction to Energy | 0.204555 |
| Thermal correction to Enthalpy | 0.2055 |
| Thermal correction to Gibbs energy | 0.162052 |
