| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=CCCC2=NC=N1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94761 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218738 |
| InChI | InChI=1/C8H18N4/c1-7-5-12-8(10-6-9-7)3-2-4-11-12/h7-11H,2-6H2,1H3/t7-,8-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.447365 |
| Input SMILES | CC1CN2N=CCCC2=NC=N1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-7-5-12-8(10-6-9-7)3-2-4-11-12/h7-11H,2-6H2,1H3/t7-,8-/m0/s1 |
| Total Energy | -527.437708 |
| Entropy | 1.549824D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.436764 |
| Standard InChI Key | InChIKey=SAELQTQZVOIAIC-YUMQZZPRSA-N |
| Final Isomeric SMILES | C[C@H]1CN2NCCC[C@H]2NCN1 |
| SMILES | C[C@@H]1NCN[C@H]2[N@@](C1)NCCC2 |
| Gibbs energy | -527.482972 |
| Thermal correction to Energy | 0.228395 |
| Thermal correction to Enthalpy | 0.229339 |
| Thermal correction to Gibbs energy | 0.183131 |
