| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2CCNN=C(C#N)C12 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.80204 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219057 |
| InChI | InChI=1/C8H18N4/c1-5-8-6(11-5)2-3-10-12-7(8)4-9/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.41443 |
| Input SMILES | CC1NC2CCNN=C(C#N)C12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-8-6(11-5)2-3-10-12-7(8)4-9/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Total Energy | -527.404471 |
| Entropy | 1.558980D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.403527 |
| Standard InChI Key | InChIKey=OJXAPJIKLSOJFF-CWKFCGSDSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H]2CCNN[C@H](CN)[C@@H]12 |
| SMILES | NC[C@H]1NNCC[C@H]2[C@@H]1[C@@H](C)N2 |
| Gibbs energy | -527.450008 |
| Thermal correction to Energy | 0.229016 |
| Thermal correction to Enthalpy | 0.22996 |
| Thermal correction to Gibbs energy | 0.183479 |
