| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1C1CNCC1N |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.27525 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.27081 |
| InChI | InChI=1/C8H18N4/c1-5-8(12-4-11-5)6-2-10-3-7(6)9/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.747077 |
| Input SMILES | CC1N=CNC1C1CNCC1N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-8(12-4-11-5)6-2-10-3-7(6)9/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8-/m1/s1 |
| Total Energy | -529.736321 |
| Entropy | 1.647862D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.735377 |
| Standard InChI Key | InChIKey=KVVZHXIUAPRVAM-ULAWRXDQSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]1[C@H]2CNC[C@H]2N |
| SMILES | N[C@@H]1CNC[C@@H]1[C@@H]1NCN[C@@H]1C |
| Gibbs energy | -529.784508 |
| Thermal correction to Energy | 0.281566 |
| Thermal correction to Enthalpy | 0.28251 |
| Thermal correction to Gibbs energy | 0.233379 |
