Molecule SMILES: OC(CC(F)(F)F)C=O
Rotational constants A, B, C (GHz): 3.5511, 0.8641, 0.8098
Dipole moment mu (Debye): 2.4368
Isotropic polarizability alpha (Bohr^3): 52.01
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1336.5765
Zero-point vibrational energy (Hartree): 0.094971
Internal energy at 0 K (Hartree): -605.339539
Internal energy at 298.15 K (Hartree): -605.33068
Enthalpy at 298.15 K (Hartree): -605.329735
Free energy at 298.15 K (Hartree): -605.374469
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1359.020086642
Atomization energy at 298.15 K (kcal/mol): -1365.9032328631
Atomization enthalpy at 298.15 K (kcal/mol): -1373.6065333471
Atomization free energy at 298.15 K (kcal/mol): -1264.34905883