| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1C1(N)CC(N)C1 |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.60124 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.268128 |
| InChI | InChI=1/C8H18N4/c1-5-7(12-4-11-5)8(10)2-6(9)3-8/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.72495 |
| Input SMILES | CC1N=CNC1C1(N)CC(N)C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-7(12-4-11-5)8(10)2-6(9)3-8/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8-/m1/s1 |
| Total Energy | -529.713699 |
| Entropy | 1.652759D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.712755 |
| Standard InChI Key | InChIKey=FTDPQWPWNRQARU-WCTZXXKLSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]1[C@@]2(N)C[C@@H](N)C2 |
| SMILES | N[C@@H]1C[C@](C1)(N)[C@@H]1NCN[C@@H]1C |
| Gibbs energy | -529.762032 |
| Thermal correction to Energy | 0.279378 |
| Thermal correction to Enthalpy | 0.280322 |
| Thermal correction to Gibbs energy | 0.231045 |
