| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N(C1CC1)C(N)=N |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.27118 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265415 |
| InChI | InChI=1/C8H18N4/c1-6-4-5-11(6)12(8(9)10)7-2-3-7/h6-8H,2-5,9-10H2,1H3/t6-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.680342 |
| Input SMILES | CC1CCN1N(C1CC1)C(N)=N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-4-5-11(6)12(8(9)10)7-2-3-7/h6-8H,2-5,9-10H2,1H3/t6-/m0/s1 |
| Total Energy | -529.668675 |
| Entropy | 1.693845D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.66773 |
| Standard InChI Key | InChIKey=LUZALOBUCWLAMX-LURJTMIESA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N(C(N)N)C2CC2 |
| SMILES | NC(N(N1CC[C@@H]1C)C1CC1)N |
| Gibbs energy | -529.718232 |
| Thermal correction to Energy | 0.277083 |
| Thermal correction to Enthalpy | 0.278027 |
| Thermal correction to Gibbs energy | 0.227525 |
