| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC2C3CC=NN3C12 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.73538 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.220031 |
| InChI | InChI=1/C8H16N4/c1-5-8-7(10-4-9-5)6-2-3-11-12(6)8/h5-11H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.408911 |
| Input SMILES | CC1N=CNC2C3CC=NN3C12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-5-8-7(10-4-9-5)6-2-3-11-12(6)8/h5-11H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1 |
| Total Energy | -527.399885 |
| Entropy | 1.492839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.398941 |
| Standard InChI Key | InChIKey=LHFILYWCQRZMBO-NGJRWZKOSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]2[C@H]3CCNN3[C@@H]12 |
| SMILES | C[C@H]1NCN[C@@H]2[C@H]1[N@]1[C@@H]2CCN1 |
| Gibbs energy | -527.44345 |
| Thermal correction to Energy | 0.229058 |
| Thermal correction to Enthalpy | 0.230002 |
| Thermal correction to Gibbs energy | 0.185492 |
