| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1C=CC(=N1)C#N |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.42844 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.191873 |
| InChI | InChI=1/C8H18N4/c1-7-2-4-11(7)12-5-3-8(6-9)10-12/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.278301 |
| Input SMILES | CC1CCN1N1C=CC(=N1)C#N |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-7-2-4-11(7)12-5-3-8(6-9)10-12/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1 |
| Total Energy | -526.268382 |
| Entropy | 1.581888D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.267438 |
| Standard InChI Key | InChIKey=QVVRDBOEPMMSLR-YUMQZZPRSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N2CC[C@@H](CN)N2 |
| SMILES | C[C@H]1CC[N@@]1[N@@]1CC[C@H](N1)CN |
| Gibbs energy | -526.314602 |
| Thermal correction to Energy | 0.201792 |
| Thermal correction to Enthalpy | 0.202737 |
| Thermal correction to Gibbs energy | 0.155573 |
