| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=C2C=C(N)NN2CC1=C |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.45836 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218137 |
| InChI | InChI=1/C8H18N4/c1-5-4-12-8(10-6(5)2)3-7(9)11-12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.432037 |
| Input SMILES | CC1N=C2C=C(N)NN2CC1=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-4-12-8(10-6(5)2)3-7(9)11-12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8-/m0/s1 |
| Total Energy | -527.421999 |
| Entropy | 1.572028D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.421054 |
| Standard InChI Key | InChIKey=CGDIWTBXEJBQDS-YWIQKCBGSA-N |
| Final Isomeric SMILES | C[C@H]1CN2N[C@H](N)C[C@H]2N[C@@H]1C |
| SMILES | N[C@@H]1C[C@@H]2[N@](N1)C[C@@H]([C@H](N2)C)C |
| Gibbs energy | -527.467924 |
| Thermal correction to Energy | 0.228175 |
| Thermal correction to Enthalpy | 0.229119 |
| Thermal correction to Gibbs energy | 0.182249 |
