| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2(C)CNN=CCC2N1 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.05566 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.244132 |
| InChI | InChI=1/C8H18N4/c1-6-11-7-3-4-9-10-5-8(7,2)12-6/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.583867 |
| Input SMILES | CC1=NC2(C)CNN=CCC2N1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-11-7-3-4-9-10-5-8(7,2)12-6/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8-/m0/s1 |
| Total Energy | -528.573791 |
| Entropy | 1.543317D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.572847 |
| Standard InChI Key | InChIKey=PFRDUHNKAUTSBK-FXQIFTODSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H]2CCNNC[C@]2(C)N1 |
| SMILES | C[C@H]1N[C@@H]2[C@](N1)(C)CNNCC2 |
| Gibbs energy | -528.618861 |
| Thermal correction to Energy | 0.254208 |
| Thermal correction to Enthalpy | 0.255153 |
| Thermal correction to Gibbs energy | 0.209138 |
