| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2CC=NN=CCC2N1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.53592 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218165 |
| InChI | InChI=1/C8H18N4/c1-6-11-7-2-4-9-10-5-3-8(7)12-6/h6-12H,2-5H2,1H3/t7-,8-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.418907 |
| Input SMILES | CC1=NC2CC=NN=CCC2N1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-11-7-2-4-9-10-5-3-8(7)12-6/h6-12H,2-5H2,1H3/t7-,8-/m0/s1 |
| Total Energy | -527.409201 |
| Entropy | 1.532383D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.408257 |
| Standard InChI Key | InChIKey=SPCAYJPOTRKLNE-YUMQZZPRSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H]2CCNNCC[C@@H]2N1 |
| SMILES | C[C@@H]1N[C@@H]2[C@@H](N1)CCNNCC2 |
| Gibbs energy | -527.453945 |
| Thermal correction to Energy | 0.227872 |
| Thermal correction to Enthalpy | 0.228816 |
| Thermal correction to Gibbs energy | 0.183127 |
