| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C=CC1=NN |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.89427 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219543 |
| InChI | InChI=1/C8H18N4/c1-5-7(11-9)3-2-6-4-10-12-8(5)6/h5-8,10-12H,2-4,9H2,1H3/t5-,6-,7+,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.389768 |
| Input SMILES | CC1C2NN=CC2C=CC1=NN |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-7(11-9)3-2-6-4-10-12-8(5)6/h5-8,10-12H,2-4,9H2,1H3/t5-,6-,7+,8+/m1/s1 |
| Total Energy | -527.38001 |
| Entropy | 1.541808D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.379066 |
| Standard InChI Key | InChIKey=PONFHZZRNYNLIO-NGJRWZKOSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@H](CC[C@@H]2CNN[C@@H]12)NN |
| SMILES | NN[C@H]1CC[C@H]2[C@H]([C@@H]1C)NNC2 |
| Gibbs energy | -527.425035 |
| Thermal correction to Energy | 0.2293 |
| Thermal correction to Enthalpy | 0.230244 |
| Thermal correction to Gibbs energy | 0.184275 |
