| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#N |
| Molar mass | 41.02655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 18.38441 |
| Number of basis functions | 51 |
| Zero Point Vibrational Energy | 0.0489 |
| InChI | InChI=1/C2H3N/c1-2-3/h1H3 |
| Number of occupied orbitals | 11 |
| Energy at 0K | -131.878633 |
| Input SMILES | |
| Number of orbitals | 51 |
| Number of virtual orbitals | 40 |
| Standard InChI | InChI=1S/C2H3N/c1-2-3/h1H3 |
| Total Energy | -131.875142 |
| Entropy | 9.514003D-05 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -131.874198 |
| Standard InChI Key | InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC#N |
| SMILES | CC#N |
| Gibbs energy | -131.902564 |
| Thermal correction to Energy | 0.052392 |
| Thermal correction to Enthalpy | 0.053336 |
| Thermal correction to Gibbs energy | 0.02497 |
