Molecule SMILES: c1coc(=O)c(c1F)F
Rotational constants A, B, C (GHz): 2.38088, 1.84262, 1.03872
Dipole moment mu (Debye): 4.5062
Isotropic polarizability alpha (Bohr^3): 57.8
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 990.3756
Zero-point vibrational energy (Hartree): 0.064304
Internal energy at 0 K (Hartree): -541.792032
Internal energy at 298.15 K (Hartree): -541.785168
Enthalpy at 298.15 K (Hartree): -541.784224
Free energy at 298.15 K (Hartree): -541.823617
Heat capacity at 298.15 K (cal/mol K): 25.354
Atomization energy at 0 K (kcal/mol): -1249.375439072
Atomization energy at 298.15 K (kcal/mol): -1254.8454350251
Atomization enthalpy at 298.15 K (kcal/mol): -1260.770375003
Atomization free energy at 298.15 K (kcal/mol): -1172.8306362341