| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C=C\2/C(=O)NC(=O)N(C2=O)c3cccc4c3cccc4 |
| Molar mass | 368.11609 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.74376 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.364967 |
| InChI | InChI=1/C23H16N2O3/c26-21-19(14-6-10-16-8-2-1-3-9-16)22(27)25(23(28)24-21)20-15-7-12-17-11-4-5-13-18(17)20/h1-15H,(H,24,26,28)/f/h24H |
| Number of occupied orbitals | 96 |
| Energy at 0K | -1213.479238 |
| Input SMILES | O=C1NC(=O)N(C(=O)/C/1=C\C=C\c1ccccc1)c1cccc2c1cccc2 |
| Number of orbitals | 452 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C23H16N2O3/c26-21-19(14-6-10-16-8-2-1-3-9-16)22(27)25(23(28)24-21)20-15-7-12-17-11-4-5-13-18(17)20/h1-15H,(H,24,26,28) |
| Total Energy | -1213.458466 |
| Entropy | 2.527218D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1213.457522 |
| Standard InChI Key | InChIKey=BKEDMBKWTQVNSH-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1NC(=O)C(=CC=C[C]2[CH][CH][CH][CH][CH]2)C(=O)N1C3=CC=C[C]4C=CC=C[C]34 |
| SMILES | O=C1NC(=O)N(C(=O)/C/1=[CH][CH]=C\[C]1[CH][CH][CH][CH][CH]1)[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1213.532871 |
| Thermal correction to Energy | 0.385739 |
| Thermal correction to Enthalpy | 0.386683 |
| Thermal correction to Gibbs energy | 0.311335 |
