| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)NCC2C1C1=C2N=NN1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.37157 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219055 |
| InChI | InChI=1/C8H16N4/c1-8(2)5-4(3-9-8)6-7(5)11-12-10-6/h4-7,9-12H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.36535 |
| Input SMILES | CC1(C)NCC2C1C1=C2N=NN1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H16N4/c1-8(2)5-4(3-9-8)6-7(5)11-12-10-6/h4-7,9-12H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1 |
| Total Energy | -527.356024 |
| Entropy | 1.507329D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.35508 |
| Standard InChI Key | InChIKey=RKDKZRXWXBJURB-JRTVQGFMSA-N |
| Final Isomeric SMILES | CC1(C)NC[C@H]2[C@@H]3NNN[C@@H]3[C@@H]12 |
| SMILES | CC1(C)NC[C@@H]2[C@H]1[C@@H]1[C@H]2NNN1 |
| Gibbs energy | -527.400021 |
| Thermal correction to Energy | 0.228381 |
| Thermal correction to Enthalpy | 0.229325 |
| Thermal correction to Gibbs energy | 0.184385 |
