| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cnc(cn1)c2nc(on2)CC#N |
| Molar mass | 187.04941 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66543 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.14201 |
| InChI | InChI=1/C8H5N5O/c9-2-1-7-12-8(13-14-7)6-5-10-3-4-11-6/h3-5H,1H2 |
| Number of occupied orbitals | 48 |
| Energy at 0K | -652.762003 |
| Input SMILES | N#CCc1onc(n1)c1cnccn1 |
| Number of orbitals | 220 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C8H5N5O/c9-2-1-7-12-8(13-14-7)6-5-10-3-4-11-6/h3-5H,1H2 |
| Total Energy | -652.751732 |
| Entropy | 1.693443D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -652.750788 |
| Standard InChI Key | InChIKey=CIHBXIFGUKVMIT-UHFFFAOYSA-N |
| Final Isomeric SMILES | N#CCc1onc(n1)[C]2[CH][N][CH][CH][N]2 |
| SMILES | C(C1=[N][C](=NO1)[C]1[CH][N][CH][CH][N]1)C#N |
| Gibbs energy | -652.801278 |
| Thermal correction to Energy | 0.152281 |
| Thermal correction to Enthalpy | 0.153225 |
| Thermal correction to Gibbs energy | 0.102735 |
