Molecule SMILES: FC(F)(F)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.06041, 1.81224, 1.25931
Dipole moment mu (Debye): 3.1494
Isotropic polarizability alpha (Bohr^3): 48.52
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 954.6783
Zero-point vibrational energy (Hartree): 0.071462
Internal energy at 0 K (Hartree): -604.106352
Internal energy at 298.15 K (Hartree): -604.098248
Enthalpy at 298.15 K (Hartree): -604.097304
Free energy at 298.15 K (Hartree): -604.139768
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1213.0357653731
Atomization energy at 298.15 K (kcal/mol): -1218.6155754011
Atomization enthalpy at 298.15 K (kcal/mol): -1225.133511384
Atomization free energy at 298.15 K (kcal/mol): -1130.785650707