| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1CC(C)=NN=C1 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.48503 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239369 |
| InChI | InChI=1/C8H18N4/c1-6-4-11(5-9-10-6)12-7(2)8(12)3/h6-10H,4-5H2,1-3H3/t6-,7-,8+,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.511088 |
| Input SMILES | CC1C(C)N1N1CC(C)=NN=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-4-11(5-9-10-6)12-7(2)8(12)3/h6-10H,4-5H2,1-3H3/t6-,7-,8+,12-/m1/s1 |
| Total Energy | -528.499781 |
| Entropy | 1.652390D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.498837 |
| Standard InChI Key | InChIKey=FIJDOUYMMBQJEW-HZLHGAJGSA-N |
| Final Isomeric SMILES | C[C@@H]1CN(CNN1)N2[C@@H](C)[C@H]2C |
| SMILES | C[C@H]1NNC[N@](C1)[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -528.548103 |
| Thermal correction to Energy | 0.250676 |
| Thermal correction to Enthalpy | 0.25162 |
| Thermal correction to Gibbs energy | 0.202354 |
