| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(CNC=CC#N)C=NN1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.53292 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.190915 |
| InChI | InChI=1/C8H20N4/c1-7-8(6-11-12-7)5-10-4-2-3-9/h7-8,10-12H,2-6,9H2,1H3/t7-,8+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.323479 |
| Input SMILES | CC1=C(CNC=CC#N)C=NN1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H20N4/c1-7-8(6-11-12-7)5-10-4-2-3-9/h7-8,10-12H,2-6,9H2,1H3/t7-,8+/m1/s1 |
| Total Energy | -526.311967 |
| Entropy | 1.751132D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.311023 |
| Standard InChI Key | InChIKey=VWGSVIALFZKACQ-SFYZADRCSA-N |
| Final Isomeric SMILES | C[C@H]1NNC[C@@H]1CNCCCN |
| SMILES | NCCCNC[C@H]1CNN[C@@H]1C |
| Gibbs energy | -526.363233 |
| Thermal correction to Energy | 0.202427 |
| Thermal correction to Enthalpy | 0.203371 |
| Thermal correction to Gibbs energy | 0.151161 |
