| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC2=C3CCC3=NN12 |
| Molar mass | 160.0749 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73971 |
| Number of basis functions | 196 |
| Zero Point Vibrational Energy | 0.168959 |
| InChI | InChI=1/C8H16N4/c1-5-9-4-10-8-6-2-3-7(6)11-12(5)8/h5-11H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -525.108518 |
| Input SMILES | C=C1N=CNC2=C3CCC3=NN12 |
| Number of orbitals | 196 |
| Number of virtual orbitals | 154 |
| Standard InChI | InChI=1S/C8H16N4/c1-5-9-4-10-8-6-2-3-7(6)11-12(5)8/h5-11H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Total Energy | -525.099868 |
| Entropy | 1.468288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -525.098924 |
| Standard InChI Key | InChIKey=QTXWOGUULQHBIO-CWKFCGSDSA-N |
| Final Isomeric SMILES | C[C@@H]1NCN[C@@H]2[C@H]3CC[C@H]3NN12 |
| SMILES | C[C@@H]1NCN[C@H]2[N@]1N[C@H]1[C@@H]2CC1 |
| Gibbs energy | -525.142701 |
| Thermal correction to Energy | 0.177608 |
| Thermal correction to Enthalpy | 0.178553 |
| Thermal correction to Gibbs energy | 0.134775 |
