| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=C1CC=NN1C |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.41455 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240058 |
| InChI | InChI=1/C8H18N4/c1-7-4-6-12(7)10-8-3-5-9-11(8)2/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.527954 |
| Input SMILES | CC1CCN1N=C1CC=NN1C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-7-4-6-12(7)10-8-3-5-9-11(8)2/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1 |
| Total Energy | -528.516678 |
| Entropy | 1.713601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.515734 |
| Standard InChI Key | InChIKey=WWZHKNMPBJHYPM-JGVFFNPUSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N[C@H]2CCNN2C |
| SMILES | CN1NCC[C@@H]1NN1CC[C@@H]1C |
| Gibbs energy | -528.566825 |
| Thermal correction to Energy | 0.251333 |
| Thermal correction to Enthalpy | 0.252278 |
| Thermal correction to Gibbs energy | 0.201187 |
