| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccnc(c1)/C(=C/c2cc(c(c(c2)Cl)O)O)/C#N |
| Molar mass | 272.03526 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60309 |
| Number of basis functions | 307 |
| Zero Point Vibrational Energy | 0.216683 |
| InChI | InChI=1/C14H9ClN2O2/c15-11-6-9(7-13(18)14(11)19)5-10(8-16)12-3-1-2-4-17-12/h1-7,18-19H/b10-5+ |
| Number of occupied orbitals | 70 |
| Energy at 0K | -1253.261157 |
| Input SMILES | N#C/C(=C\c1cc(O)c(c(c1)Cl)O)/c1ccccn1 |
| Number of orbitals | 307 |
| Number of virtual orbitals | 237 |
| Standard InChI | InChI=1S/C14H9ClN2O2/c15-11-6-9(7-13(18)14(11)19)5-10(8-16)12-3-1-2-4-17-12/h1-7,18-19H/b10-5+ |
| Total Energy | -1253.245739 |
| Entropy | 2.066711D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1253.244795 |
| Standard InChI Key | InChIKey=RTAMYXJXAFGPHC-BJMVGYQFSA-N |
| Final Isomeric SMILES | O[C]1[CH][C]([CH][C](Cl)[C]1O)\C=C(/C#N)[C]2[CH][CH][CH][CH][N]2 |
| SMILES | N#C/C(=C\[C]1[CH][C]([C]([C]([CH]1)Cl)O)O)/[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1253.306414 |
| Thermal correction to Energy | 0.232101 |
| Thermal correction to Enthalpy | 0.233046 |
| Thermal correction to Gibbs energy | 0.171427 |
