Molecule SMILES: C(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 5.17434, 1.61232, 1.59733
Dipole moment mu (Debye): 1.5037
Isotropic polarizability alpha (Bohr^3): 37.03
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 741.196
Zero-point vibrational energy (Hartree): 0.061541
Internal energy at 0 K (Hartree): -490.831786
Internal energy at 298.15 K (Hartree): -490.825028
Enthalpy at 298.15 K (Hartree): -490.824084
Free energy at 298.15 K (Hartree): -490.863587
Heat capacity at 298.15 K (cal/mol K): 22.491
Atomization energy at 0 K (kcal/mol): -985.115083938
Atomization energy at 298.15 K (kcal/mol): -989.761788083
Atomization enthalpy at 298.15 K (kcal/mol): -995.0949870741
Atomization free energy at 298.15 K (kcal/mol): -920.361802719