| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=C2CCNN=CN2C1=C |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.39333 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218763 |
| InChI | InChI=1/C8H18N4/c1-6-7(2)12-5-10-9-4-3-8(12)11-6/h6-11H,3-5H2,1-2H3/t6-,7-,8-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.435329 |
| Input SMILES | CC1N=C2CCNN=CN2C1=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7(2)12-5-10-9-4-3-8(12)11-6/h6-11H,3-5H2,1-2H3/t6-,7-,8-/m1/s1 |
| Total Energy | -527.425454 |
| Entropy | 1.556901D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.42451 |
| Standard InChI Key | InChIKey=HPVUHPGPJPZEDY-BWZBUEFSSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H]2CCNNCN2[C@@H]1C |
| SMILES | C[C@H]1N[C@@H]2[N@@]([C@@H]1C)CNNCC2 |
| Gibbs energy | -527.470929 |
| Thermal correction to Energy | 0.228638 |
| Thermal correction to Enthalpy | 0.229582 |
| Thermal correction to Gibbs energy | 0.183162 |
