| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1CNC(=O)Nc3cc(ccc3F)F)OCCCO2 |
| Molar mass | 334.1129 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.02298 |
| Number of basis functions | 392 |
| Zero Point Vibrational Energy | 0.33611 |
| InChI | InChI=1/C17H16F2N2O3/c18-12-3-4-13(19)14(9-12)21-17(22)20-10-11-2-5-15-16(8-11)24-7-1-6-23-15/h2-5,8-9H,1,6-7,10H2,(H2,20,21,22)/f/h20-21H |
| Number of occupied orbitals | 87 |
| Energy at 0K | -1185.107316 |
| Input SMILES | O=C(Nc1cc(F)ccc1F)NCc1ccc2c(c1)OCCCO2 |
| Number of orbitals | 392 |
| Number of virtual orbitals | 305 |
| Standard InChI | InChI=1S/C17H16F2N2O3/c18-12-3-4-13(19)14(9-12)21-17(22)20-10-11-2-5-15-16(8-11)24-7-1-6-23-15/h2-5,8-9H,1,6-7,10H2,(H2,20,21,22) |
| Total Energy | -1185.087999 |
| Entropy | 2.423981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1185.087055 |
| Standard InChI Key | InChIKey=RSFJMTNEROKPCN-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C](F)[C]([CH]1)NC(=O)NC[C]2[CH][CH][C]3OCCCO[C]3[CH]2 |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1F)F)NC[C]1[CH][CH][C]2[C]([CH]1)OCCCO2 |
| Gibbs energy | -1185.159326 |
| Thermal correction to Energy | 0.355427 |
| Thermal correction to Enthalpy | 0.356371 |
| Thermal correction to Gibbs energy | 0.2841 |
