| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C=N)C=NCC11CC1N |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.47769 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.243095 |
| InChI | InChI=1/C8H18N4/c1-6-8(2-7(8)10)3-11-5-12(6)4-9/h6-7,11H,2-5,9-10H2,1H3/t6-,7-,8+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.589136 |
| Input SMILES | CC1N(C=N)C=NCC11CC1N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-8(2-7(8)10)3-11-5-12(6)4-9/h6-7,11H,2-5,9-10H2,1H3/t6-,7-,8+/m1/s1 |
| Total Energy | -528.578234 |
| Entropy | 1.622606D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.57729 |
| Standard InChI Key | InChIKey=FCQNHNBFCOFSPB-PRJMDXOYSA-N |
| Final Isomeric SMILES | C[C@H]1N(CN)CNC[C@@]12C[C@H]2N |
| SMILES | NCN1CNC[C@]2([C@H]1C)C[C@H]2N |
| Gibbs energy | -528.625668 |
| Thermal correction to Energy | 0.253997 |
| Thermal correction to Enthalpy | 0.254941 |
| Thermal correction to Gibbs energy | 0.206562 |
