| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(N=NN1)C12CC1CNC2 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.5596 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.21883 |
| InChI | InChI=1/C8H16N4/c1-5-7(11-12-10-5)8-2-6(8)3-9-4-8/h5-7,9-12H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.42263 |
| Input SMILES | CC1=C(N=NN1)C12CC1CNC2 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-5-7(11-12-10-5)8-2-6(8)3-9-4-8/h5-7,9-12H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Total Energy | -527.412794 |
| Entropy | 1.583532D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.411849 |
| Standard InChI Key | InChIKey=WVUXHDFQUKTPJQ-CWKFCGSDSA-N |
| Final Isomeric SMILES | C[C@H]1NNN[C@H]1[C@@]23CNC[C@@H]2C3 |
| SMILES | C[C@H]1NNN[C@H]1[C@]12CNC[C@@H]2C1 |
| Gibbs energy | -527.459062 |
| Thermal correction to Energy | 0.228666 |
| Thermal correction to Enthalpy | 0.22961 |
| Thermal correction to Gibbs energy | 0.182397 |
