Molecule SMILES: C(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 5.02314, 1.46124, 1.43864
Dipole moment mu (Debye): 2.0437
Isotropic polarizability alpha (Bohr^3): 39.74
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.347
Electronic spatial extent r2 (Bohr^2): 827.7717
Zero-point vibrational energy (Hartree): 0.085733
Internal energy at 0 K (Hartree): -492.022084
Internal energy at 298.15 K (Hartree): -492.014746
Enthalpy at 298.15 K (Hartree): -492.013802
Free energy at 298.15 K (Hartree): -492.054335
Heat capacity at 298.15 K (cal/mol K): 24.942
Atomization energy at 0 K (kcal/mol): -1104.1861717061
Atomization energy at 298.15 K (kcal/mol): -1110.2460261191
Atomization enthalpy at 298.15 K (kcal/mol): -1116.7652171201
Atomization free energy at 298.15 K (kcal/mol): -1026.344307765