| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C3CNN=CC3C2=NN1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.32776 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.195116 |
| InChI | InChI=1/C8H16N4/c1-4-7-5-2-9-10-3-6(5)8(7)12-11-4/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.225906 |
| Input SMILES | CC1=C2C3CNN=CC3C2=NN1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-7-5-2-9-10-3-6(5)8(7)12-11-4/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 |
| Total Energy | -526.216725 |
| Entropy | 1.527151D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.215781 |
| Standard InChI Key | InChIKey=QRJIQHNTNFZDJK-TVNFTVLESA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@@H]2[C@@H]3CNNC[C@@H]3[C@@H]12 |
| SMILES | C[C@@H]1NN[C@H]2[C@H]1[C@H]1CNNC[C@@H]21 |
| Gibbs energy | -526.261313 |
| Thermal correction to Energy | 0.204297 |
| Thermal correction to Enthalpy | 0.205241 |
| Thermal correction to Gibbs energy | 0.159709 |
