| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC1C1C=NN2CC12 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.28938 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.193474 |
| InChI | InChI=1/C8H16N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,12-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.240071 |
| Input SMILES | C=C1N=CNC1C1C=NN2CC12 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,12-/m0/s1 |
| Total Energy | -526.231071 |
| Entropy | 1.524635D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.230127 |
| Standard InChI Key | InChIKey=KRVRSQABNINNQH-WIGMVQFUSA-N |
| Final Isomeric SMILES | C[C@@H]1NCN[C@H]1[C@H]2CNN3C[C@@H]23 |
| SMILES | C[C@@H]1NCN[C@H]1[C@H]1CN[N@@]2[C@H]1C2 |
| Gibbs energy | -526.275584 |
| Thermal correction to Energy | 0.202474 |
| Thermal correction to Enthalpy | 0.203418 |
| Thermal correction to Gibbs energy | 0.157961 |
