| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(CC)C(=O)Nc1cc(c(cc1C(=O)[O-])F)F |
| Molar mass | 270.09417 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81209 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.27459 |
| InChI | InChI=1/C13H14F2NO3/c1-3-7(4-2)12(17)16-11-6-10(15)9(14)5-8(11)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)/f/h16H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -978.15883 |
| Input SMILES | CCC(C(=O)Nc1cc(F)c(cc1C(=O)[O-])F)CC |
| Number of orbitals | 313 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C13H14F2NO3/c1-3-7(4-2)12(17)16-11-6-10(15)9(14)5-8(11)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17) |
| Total Energy | -978.141268 |
| Entropy | 2.228777D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -978.140324 |
| Standard InChI Key | InChIKey=GZEQWCSMUMKIKW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC(CC)C(=O)N[C]1[CH][C](F)[C](F)[CH][C]1C([O])=O |
| SMILES | CCC(C(=O)N[C]1[CH][C]([C]([CH][C]1[C]([O])=O)F)F)CC |
| Gibbs energy | -978.206775 |
| Thermal correction to Energy | 0.292153 |
| Thermal correction to Enthalpy | 0.293097 |
| Thermal correction to Gibbs energy | 0.226646 |
