| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1OCC)/C(=C(\C#N)/C(=O)Nc2cccc(c2)OC)/[O-] |
| Molar mass | 395.1607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65834 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.446707 |
| InChI | InChI=1/C22H23N2O5/c1-4-11-29-19-10-9-15(12-20(19)28-5-2)21(25)18(14-23)22(26)24-16-7-6-8-17(13-16)27-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,24,26)/f/h24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1329.282832 |
| Input SMILES | CCCOc1ccc(cc1OCC)/C(=C(/C(=O)Nc1cccc(c1)OC)\C#N)/[O-] |
| Number of orbitals | 481 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C22H23N2O5/c1-4-11-29-19-10-9-15(12-20(19)28-5-2)21(25)18(14-23)22(26)24-16-7-6-8-17(13-16)27-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,24,26) |
| Total Energy | -1329.255504 |
| Entropy | 3.052759D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1329.254559 |
| Standard InChI Key | InChIKey=VTHUDECBTXWQSW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][C]1OCC)C(=O)[C](C#N)C(=O)N[C]2[CH][CH][CH][C]([CH]2)OC |
| SMILES | CCCO[C]1[CH][CH][C]([CH][C]1OCC)[C]([C]([C](=O)N[C]1[CH][CH][CH][C]([CH]1)OC)C#N)=O |
| Gibbs energy | -1329.345577 |
| Thermal correction to Energy | 0.474035 |
| Thermal correction to Enthalpy | 0.474979 |
| Thermal correction to Gibbs energy | 0.383961 |
