Molecule SMILES: CC(C)(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.25793, 1.34556, 1.27195
Dipole moment mu (Debye): 1.9063
Isotropic polarizability alpha (Bohr^3): 57.72
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1062.5634
Zero-point vibrational energy (Hartree): 0.117322
Internal energy at 0 K (Hartree): -569.414895
Internal energy at 298.15 K (Hartree): -569.40527
Enthalpy at 298.15 K (Hartree): -569.404326
Free energy at 298.15 K (Hartree): -569.449643
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1542.6398876951
Atomization energy at 298.15 K (kcal/mol): -1550.820095019
Atomization enthalpy at 298.15 K (kcal/mol): -1559.710015022
Atomization free energy at 298.15 K (kcal/mol): -1434.7397151451