Molecule SMILES: C(C(CO)C(F)(F)F)O
Rotational constants A, B, C (GHz): 1.91231, 1.42979, 1.00906
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 53.72
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1170.4927
Zero-point vibrational energy (Hartree): 0.119547
Internal energy at 0 K (Hartree): -606.522716
Internal energy at 298.15 K (Hartree): -606.513305
Enthalpy at 298.15 K (Hartree): -606.512361
Free energy at 298.15 K (Hartree): -606.557504
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -1473.622682821
Atomization energy at 298.15 K (kcal/mol): -1481.936549562
Atomization enthalpy at 298.15 K (kcal/mol): -1490.8264695651
Atomization free energy at 298.15 K (kcal/mol): -1365.4915869591