| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1C=CN(C)C1=N |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.02462 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240517 |
| InChI | InChI=1/C8H18N4/c1-7-3-4-11(7)12-6-5-10(2)8(12)9/h7-8H,3-6,9H2,1-2H3/t7-,8-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.558472 |
| Input SMILES | CC1CCN1N1C=CN(C)C1=N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-7-3-4-11(7)12-6-5-10(2)8(12)9/h7-8H,3-6,9H2,1-2H3/t7-,8-/m0/s1 |
| Total Energy | -528.547165 |
| Entropy | 1.677008D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.546221 |
| Standard InChI Key | InChIKey=VMOQHJMQSNEDBM-YUMQZZPRSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N2CCN(C)[C@@H]2N |
| SMILES | CN1CC[N@]([C@H]1N)[N@]1CC[C@@H]1C |
| Gibbs energy | -528.596221 |
| Thermal correction to Energy | 0.251824 |
| Thermal correction to Enthalpy | 0.252768 |
| Thermal correction to Gibbs energy | 0.202768 |
