| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N2C(=N)C(C)C3NN=CC123 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.703 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.217815 |
| InChI | InChI=1/C8H16N4/c1-4-6-8(3-10-11-6)5(2)12(8)7(4)9/h4-7,10-11H,3,9H2,1-2H3/t4-,5+,6-,7-,8+,12-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.405777 |
| Input SMILES | CC1N2C(=N)C(C)C3NN=CC123 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-6-8(3-10-11-6)5(2)12(8)7(4)9/h4-7,10-11H,3,9H2,1-2H3/t4-,5+,6-,7-,8+,12-/m0/s1 |
| Total Energy | -527.39603 |
| Entropy | 1.534161D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.395085 |
| Standard InChI Key | InChIKey=JBYWTDJFFFVJOX-HPCZPMHNSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H](N)N2[C@H](C)[C@@]23CNN[C@@H]13 |
| SMILES | C[C@@H]1[C@@H](N)[N@]2[C@@]3([C@H]1NNC3)[C@H]2C |
| Gibbs energy | -527.440826 |
| Thermal correction to Energy | 0.227562 |
| Thermal correction to Enthalpy | 0.228506 |
| Thermal correction to Gibbs energy | 0.182765 |
