Molecule SMILES: CC(CC=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.06253, 0.89941, 0.82007
Dipole moment mu (Debye): 1.3982
Isotropic polarizability alpha (Bohr^3): 58.39
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1358.8102
Zero-point vibrational energy (Hartree): 0.118014
Internal energy at 0 K (Hartree): -569.414135
Internal energy at 298.15 K (Hartree): -569.404616
Enthalpy at 298.15 K (Hartree): -569.403672
Free energy at 298.15 K (Hartree): -569.449898
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1542.1629808551
Atomization energy at 298.15 K (kcal/mol): -1550.4097041331
Atomization enthalpy at 298.15 K (kcal/mol): -1559.2996241361
Atomization free energy at 298.15 K (kcal/mol): -1434.8997299401