| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2=C(C)N(N)C=CC2=N1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04175 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.192863 |
| InChI | InChI=1/C8H18N4/c1-5-8-7(3-4-12(5)9)10-6(2)11-8/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.331976 |
| Input SMILES | CC1=NC2=C(C)N(N)C=CC2=N1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-8-7(3-4-12(5)9)10-6(2)11-8/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8+/m0/s1 |
| Total Energy | -526.322039 |
| Entropy | 1.545766D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.321095 |
| Standard InChI Key | InChIKey=WDKJIHKXDUCPPA-FKSUSPILSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@H]2CCN(N)[C@@H](C)[C@H]2N1 |
| SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@H](C)N(CC2)N |
| Gibbs energy | -526.367182 |
| Thermal correction to Energy | 0.2028 |
| Thermal correction to Enthalpy | 0.203744 |
| Thermal correction to Gibbs energy | 0.157657 |
