| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NN=CC(CC=NN1)C=C |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.88775 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215357 |
| InChI | InChI=1/C8H20N4/c1-3-8-4-5-9-11-7(2)12-10-6-8/h7-12H,3-6H2,1-2H3/t7-,8-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.362025 |
| Input SMILES | CC1=NN=CC(CC=NN1)C=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H20N4/c1-3-8-4-5-9-11-7(2)12-10-6-8/h7-12H,3-6H2,1-2H3/t7-,8-/m1/s1 |
| Total Energy | -527.351185 |
| Entropy | 1.630354D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.35024 |
| Standard InChI Key | InChIKey=OFJDIZIMKSOOPE-HTQZYQBOSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCNN[C@@H](C)NNC1 |
| SMILES | CC[C@H]1CNN[C@@H](NNCC1)C |
| Gibbs energy | -527.398849 |
| Thermal correction to Energy | 0.226198 |
| Thermal correction to Enthalpy | 0.227142 |
| Thermal correction to Gibbs energy | 0.178533 |
