| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CN2NCCCC2=N1)C#N |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.95497 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218616 |
| InChI | InChI=1/C8H18N4/c1-8(5-9)6-12-7(11-8)3-2-4-10-12/h7,10-11H,2-6,9H2,1H3/t7-,8+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.460584 |
| Input SMILES | CC1(CN2NCCCC2=N1)C#N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(5-9)6-12-7(11-8)3-2-4-10-12/h7,10-11H,2-6,9H2,1H3/t7-,8+/m0/s1 |
| Total Energy | -527.450434 |
| Entropy | 1.591179D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.449489 |
| Standard InChI Key | InChIKey=HMWUKEZCXNOILE-JGVFFNPUSA-N |
| Final Isomeric SMILES | C[C@@]1(CN)CN2NCCC[C@H]2N1 |
| SMILES | NC[C@]1(C)C[N@@]2[C@H](N1)CCCN2 |
| Gibbs energy | -527.49693 |
| Thermal correction to Energy | 0.228766 |
| Thermal correction to Enthalpy | 0.229711 |
| Thermal correction to Gibbs energy | 0.18227 |
