Molecule SMILES: C(CC(F)(F)F)C(=O)N
Rotational constants A, B, C (GHz): 3.59759, 0.74907, 0.70244
Dipole moment mu (Debye): 3.7662
Isotropic polarizability alpha (Bohr^3): 54.78
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1521.4903
Zero-point vibrational energy (Hartree): 0.107718
Internal energy at 0 K (Hartree): -585.499462
Internal energy at 298.15 K (Hartree): -585.489904
Enthalpy at 298.15 K (Hartree): -585.488959
Free energy at 298.15 K (Hartree): -585.536264
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1447.1022699541
Atomization energy at 298.15 K (kcal/mol): -1454.4353401281
Atomization enthalpy at 298.15 K (kcal/mol): -1462.7316366171
Atomization free energy at 298.15 K (kcal/mol): -1346.8683748571