Molecule SMILES: C(CC(F)(F)F)C=O
Rotational constants A, B, C (GHz): 4.80298, 0.90909, 0.9047
Dipole moment mu (Debye): 1.4635
Isotropic polarizability alpha (Bohr^3): 48.18
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1208.2135
Zero-point vibrational energy (Hartree): 0.090114
Internal energy at 0 K (Hartree): -530.123573
Internal energy at 298.15 K (Hartree): -530.115474
Enthalpy at 298.15 K (Hartree): -530.114529
Free energy at 298.15 K (Hartree): -530.157746
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1264.023381659
Atomization energy at 298.15 K (kcal/mol): -1270.494881976
Atomization enthalpy at 298.15 K (kcal/mol): -1277.605813964
Atomization free energy at 298.15 K (kcal/mol): -1178.260471611