| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)OCC(=O)NC2=CC(=O)/C(=C/3\Nc4ccccc4O3)/C=C2 |
| Molar mass | 388.14231 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.4167 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.417264 |
| InChI | InChI=1/C23H20N2O4/c1-2-15-7-10-17(11-8-15)28-14-22(27)24-16-9-12-18(20(26)13-16)23-25-19-5-3-4-6-21(19)29-23/h3-13,25H,2,14H2,1H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1290.556501 |
| Input SMILES | CCc1ccc(cc1)OCC(=O)NC1=CC(=O)/C(=C/2\Nc3c(O2)cccc3)/C=C1 |
| Number of orbitals | 475 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C23H20N2O4/c1-2-15-7-10-17(11-8-15)28-14-22(27)24-16-9-12-18(20(26)13-16)23-25-19-5-3-4-6-21(19)29-23/h3-13,25H,2,14H2,1H3,(H,24,27) |
| Total Energy | -1290.533195 |
| Entropy | 2.791179D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1290.532251 |
| Standard InChI Key | InChIKey=PRJIZCJMDBIALY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N[C]2[CH][C]([O])[C](C=C2)[C]3N[C]4[CH][CH][CH][CH][C]4O3 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N[C]1[CH]=[CH][C]([C]([CH]1)[O])[C]1[NH][C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1290.61547 |
| Thermal correction to Energy | 0.440569 |
| Thermal correction to Enthalpy | 0.441513 |
| Thermal correction to Gibbs energy | 0.358295 |
