| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1C1=NCCCN1 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.06736 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.244855 |
| InChI | InChI=1/C8H18N4/c1-6-7(12-5-11-6)8-9-3-2-4-10-8/h6-12H,2-5H2,1H3/t6-,7-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.629159 |
| Input SMILES | CC1N=CNC1C1=NCCCN1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7(12-5-11-6)8-9-3-2-4-10-8/h6-12H,2-5H2,1H3/t6-,7-/m1/s1 |
| Total Energy | -528.618759 |
| Entropy | 1.614020D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.617815 |
| Standard InChI Key | InChIKey=HCLVSDBNLJGCFB-RNFRBKRXSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]1C2NCCCN2 |
| SMILES | C[C@H]1NCN[C@H]1C1NCCCN1 |
| Gibbs energy | -528.665937 |
| Thermal correction to Energy | 0.255255 |
| Thermal correction to Enthalpy | 0.256199 |
| Thermal correction to Gibbs energy | 0.208077 |
