| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C=N)C1(C)C1C(N)C1N |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.35416 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265184 |
| InChI | InChI=1/C8H18N4/c1-4-8(2,12(4)3-9)5-6(10)7(5)11/h4-7H,3,9-11H2,1-2H3/t4-,5-,6+,7-,8+,12?/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.677356 |
| Input SMILES | CC1N(C=N)C1(C)C1C(N)C1N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-4-8(2,12(4)3-9)5-6(10)7(5)11/h4-7H,3,9-11H2,1-2H3/t4-,5-,6+,7-,8+,12?/m1/s1 |
| Total Energy | -529.664753 |
| Entropy | 1.747543D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.663809 |
| Standard InChI Key | InChIKey=QRKBCHLRIAZKIB-KHEZQGRRSA-N |
| Final Isomeric SMILES | C[C@H]1N(CN)[C@]1(C)[C@H]2[C@@H](N)[C@H]2N |
| SMILES | NCN1[C@@H]([C@@]1(C)[C@@H]1[C@@H]([C@@H]1N)N)C |
| Gibbs energy | -529.715912 |
| Thermal correction to Energy | 0.277788 |
| Thermal correction to Enthalpy | 0.278732 |
| Thermal correction to Gibbs energy | 0.226629 |
