| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NC2(CN)C2C=NNC12 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.85375 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.245443 |
| InChI | InChI=1/C8H16N4/c1-4-6-5(2-10-12-6)8(3-9)7(4)11-8/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7+,8-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.548314 |
| Input SMILES | CC1C2NC2(CN)C2C=NNC12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-6-5(2-10-12-6)8(3-9)7(4)11-8/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7+,8-/m1/s1 |
| Total Energy | -528.538462 |
| Entropy | 1.538320D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.537518 |
| Standard InChI Key | InChIKey=HRBSFSRHSBRKTQ-IMFYSGRJSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H]2NNC[C@@H]2[C@@]3(CN)N[C@@H]13 |
| SMILES | NC[C@@]12N[C@H]2[C@@H]([C@H]2[C@@H]1CNN2)C |
| Gibbs energy | -528.583383 |
| Thermal correction to Energy | 0.255295 |
| Thermal correction to Enthalpy | 0.256239 |
| Thermal correction to Gibbs energy | 0.210374 |
