| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2CC1(C)N(N)C(=N)C2 |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.39607 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.2695 |
| InChI | InChI=1/C8H18N4/c1-5-8(2)4-6(11-5)3-7(9)12(8)10/h5-7,11H,3-4,9-10H2,1-2H3/t5-,6-,7+,8+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.73675 |
| Input SMILES | CC1NC2CC1(C)N(N)C(=N)C2 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-8(2)4-6(11-5)3-7(9)12(8)10/h5-7,11H,3-4,9-10H2,1-2H3/t5-,6-,7+,8+/m1/s1 |
| Total Energy | -529.726225 |
| Entropy | 1.570183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.725281 |
| Standard InChI Key | InChIKey=PMUKADZVPLXSAA-NGJRWZKOSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H]2C[C@@H](N)N(N)[C@@]1(C)C2 |
| SMILES | N[C@@H]1C[C@H]2N[C@@H]([C@@](N1N)(C2)C)C |
| Gibbs energy | -529.772096 |
| Thermal correction to Energy | 0.280026 |
| Thermal correction to Enthalpy | 0.28097 |
| Thermal correction to Gibbs energy | 0.234155 |
