| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(NC1C)=C1CNN=C1 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.38515 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.242678 |
| InChI | InChI=1/C8H18N4/c1-5-6(2)12-8(11-5)7-3-9-10-4-7/h5-12H,3-4H2,1-2H3/t5-,6+,8- |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.578877 |
| Input SMILES | CC1NC(NC1C)=C1CNN=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-6(2)12-8(11-5)7-3-9-10-4-7/h5-12H,3-4H2,1-2H3/t5-,6+,8- |
| Total Energy | -528.567923 |
| Entropy | 1.635016D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.566979 |
| Standard InChI Key | InChIKey=FAWGTVGSVMOQJJ-UQWHLADISA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H](N[C@@H]1C)C2CNNC2 |
| SMILES | C[C@@H]1N[C@@H](N[C@@H]1C)C1CNNC1 |
| Gibbs energy | -528.615727 |
| Thermal correction to Energy | 0.253631 |
| Thermal correction to Enthalpy | 0.254575 |
| Thermal correction to Gibbs energy | 0.205827 |
