| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1(C)C1=CNC=N1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.77565 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218206 |
| InChI | InChI=1/C8H18N4/c1-6-8(2,12-5-10-6)7-3-9-4-11-7/h6-7,9-12H,3-5H2,1-2H3/t6-,7+,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.488441 |
| Input SMILES | CC1N=CNC1(C)C1=CNC=N1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-8(2,12-5-10-6)7-3-9-4-11-7/h6-7,9-12H,3-5H2,1-2H3/t6-,7+,8+/m1/s1 |
| Total Energy | -527.478469 |
| Entropy | 1.564112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.477525 |
| Standard InChI Key | InChIKey=NVVMCFNSGUIRJF-CSMHCCOUSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@]1(C)[C@@H]2CNCN2 |
| SMILES | C[C@H]1NCN[C@]1(C)[C@H]1NCNC1 |
| Gibbs energy | -527.524159 |
| Thermal correction to Energy | 0.228178 |
| Thermal correction to Enthalpy | 0.229122 |
| Thermal correction to Gibbs energy | 0.182488 |
