Molecule SMILES: C(=O)C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.56581, 1.5146, 1.30895
Dipole moment mu (Debye): 2.0609
Isotropic polarizability alpha (Bohr^3): 38.13
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.1283
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 856.9932
Zero-point vibrational energy (Hartree): 0.042392
Internal energy at 0 K (Hartree): -564.836135
Internal energy at 298.15 K (Hartree): -564.828582
Enthalpy at 298.15 K (Hartree): -564.827637
Free energy at 298.15 K (Hartree): -564.869553
Heat capacity at 298.15 K (cal/mol K): 24.434
Atomization energy at 0 K (kcal/mol): -947.662836782
Atomization energy at 298.15 K (kcal/mol): -950.922118528
Atomization enthalpy at 298.15 K (kcal/mol): -955.661066496
Atomization free energy at 298.15 K (kcal/mol): -887.912057311