Molecule SMILES: CC(=O)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.87022, 1.31542, 1.205
Dipole moment mu (Debye): 3.9291
Isotropic polarizability alpha (Bohr^3): 47.59
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 986.1864
Zero-point vibrational energy (Hartree): 0.089305
Internal energy at 0 K (Hartree): -530.132772
Internal energy at 298.15 K (Hartree): -530.124436
Enthalpy at 298.15 K (Hartree): -530.123491
Free energy at 298.15 K (Hartree): -530.167412
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1269.7958369501
Atomization energy at 298.15 K (kcal/mol): -1276.118617634
Atomization enthalpy at 298.15 K (kcal/mol): -1283.229549622
Atomization free energy at 298.15 K (kcal/mol): -1184.3259736051