Molecule SMILES: OC(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.37544, 1.60465, 1.38614
Dipole moment mu (Debye): 1.8053
Isotropic polarizability alpha (Bohr^3): 40.7
HOMO energy (Hartree): -0.299
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 844.2647
Zero-point vibrational energy (Hartree): 0.066602
Internal energy at 0 K (Hartree): -566.046119
Internal energy at 298.15 K (Hartree): -566.038572
Enthalpy at 298.15 K (Hartree): -566.037627
Free energy at 298.15 K (Hartree): -566.078624
Heat capacity at 298.15 K (cal/mol K): 26.135
Atomization energy at 0 K (kcal/mol): -1079.0870667241
Atomization energy at 298.15 K (kcal/mol): -1084.127219012
Atomization enthalpy at 298.15 K (kcal/mol): -1090.0521589901
Atomization free energy at 298.15 K (kcal/mol): -1005.3924097641