Molecule SMILES: c1c(coc(=O)c1F)F
Rotational constants A, B, C (GHz): 3.07757, 1.36439, 0.9453
Dipole moment mu (Debye): 3.4281
Isotropic polarizability alpha (Bohr^3): 57.98
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1063.6106
Zero-point vibrational energy (Hartree): 0.064134
Internal energy at 0 K (Hartree): -541.788499
Internal energy at 298.15 K (Hartree): -541.781686
Enthalpy at 298.15 K (Hartree): -541.780742
Free energy at 298.15 K (Hartree): -541.820062
Heat capacity at 298.15 K (cal/mol K): 25.418
Atomization energy at 0 K (kcal/mol): -1247.1584497751
Atomization energy at 298.15 K (kcal/mol): -1252.660448687
Atomization enthalpy at 298.15 K (kcal/mol): -1258.585388665
Atomization free energy at 298.15 K (kcal/mol): -1170.599841739