| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N1C=NC=C1C#N |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.5468 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.190113 |
| InChI | InChI=1/C8H18N4/c1-8(2)5-12(8)11-6-10-4-7(11)3-9/h7,10H,3-6,9H2,1-2H3/t7-,12-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.279151 |
| Input SMILES | CC1(C)CN1N1C=NC=C1C#N |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(2)5-12(8)11-6-10-4-7(11)3-9/h7,10H,3-6,9H2,1-2H3/t7-,12-/m1/s1 |
| Total Energy | -526.268746 |
| Entropy | 1.595908D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.267802 |
| Standard InChI Key | InChIKey=HFTZEKGQXVTHCX-JMCQJSRRSA-N |
| Final Isomeric SMILES | CC1(C)CN1N2CNC[C@H]2CN |
| SMILES | NC[C@@H]1CNC[N@]1[N@@]1CC1(C)C |
| Gibbs energy | -526.315384 |
| Thermal correction to Energy | 0.200519 |
| Thermal correction to Enthalpy | 0.201463 |
| Thermal correction to Gibbs energy | 0.153881 |
