| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NN=CCCCNC1C#N |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.69973 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.243413 |
| InChI | InChI=1/C8H20N4/c1-7-8(6-9)10-4-2-3-5-11-12-7/h7-8,10-12H,2-6,9H2,1H3/t7-,8-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.558379 |
| Input SMILES | CC1NN=CCCCNC1C#N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H20N4/c1-7-8(6-9)10-4-2-3-5-11-12-7/h7-8,10-12H,2-6,9H2,1H3/t7-,8-/m0/s1 |
| Total Energy | -528.547558 |
| Entropy | 1.607144D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.546614 |
| Standard InChI Key | InChIKey=RZPIQWHZBJDPNF-YUMQZZPRSA-N |
| Final Isomeric SMILES | C[C@@H]1NNCCCCN[C@H]1CN |
| SMILES | NC[C@@H]1NCCCCNN[C@H]1C |
| Gibbs energy | -528.594531 |
| Thermal correction to Energy | 0.254233 |
| Thermal correction to Enthalpy | 0.255177 |
| Thermal correction to Gibbs energy | 0.207261 |
