| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N1C=NC(CN)=C1 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.60286 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240301 |
| InChI | InChI=1/C8H18N4/c1-8(2)5-12(8)11-4-7(3-9)10-6-11/h7,10H,3-6,9H2,1-2H3/t7-,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.55279 |
| Input SMILES | CC1(C)CN1N1C=NC(CN)=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(2)5-12(8)11-4-7(3-9)10-6-11/h7,10H,3-6,9H2,1-2H3/t7-,12-/m1/s1 |
| Total Energy | -528.541211 |
| Entropy | 1.712125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.540267 |
| Standard InChI Key | InChIKey=AFLUUXIOFGVXKR-JMCQJSRRSA-N |
| Final Isomeric SMILES | CC1(C)CN1N2CN[C@H](CN)C2 |
| SMILES | NC[C@H]1NC[N@@](C1)[N@@]1CC1(C)C |
| Gibbs energy | -528.591314 |
| Thermal correction to Energy | 0.25188 |
| Thermal correction to Enthalpy | 0.252824 |
| Thermal correction to Gibbs energy | 0.201777 |
