| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1CCNCC1=N |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.57919 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.269264 |
| InChI | InChI=1/C8H18N4/c1-7-2-4-11(7)12-5-3-10-6-8(12)9/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.686127 |
| Input SMILES | CC1CCN1N1CCNCC1=N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-7-2-4-11(7)12-5-3-10-6-8(12)9/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1 |
| Total Energy | -529.675536 |
| Entropy | 1.606104D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.674592 |
| Standard InChI Key | InChIKey=ILGWPTIXXAYDKU-YUMQZZPRSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N2CCNC[C@H]2N |
| SMILES | N[C@@H]1CNCC[N@]1[N@]1CC[C@@H]1C |
| Gibbs energy | -529.722478 |
| Thermal correction to Energy | 0.279855 |
| Thermal correction to Enthalpy | 0.280799 |
| Thermal correction to Gibbs energy | 0.232913 |
