Molecule SMILES: CC(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.01113, 1.58235, 1.31794
Dipole moment mu (Debye): 1.9131
Isotropic polarizability alpha (Bohr^3): 47.54
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 910.1644
Zero-point vibrational energy (Hartree): 0.089749
Internal energy at 0 K (Hartree): -530.122663
Internal energy at 298.15 K (Hartree): -530.114458
Enthalpy at 298.15 K (Hartree): -530.113514
Free energy at 298.15 K (Hartree): -530.156174
Heat capacity at 298.15 K (cal/mol K): 28.08
Atomization energy at 0 K (kcal/mol): -1263.4523484691
Atomization energy at 298.15 K (kcal/mol): -1269.8573328321
Atomization enthalpy at 298.15 K (kcal/mol): -1276.9688923291
Atomization free energy at 298.15 K (kcal/mol): -1177.2740274631