Molecule SMILES: FC(F)(F)C1NCC1=O
Rotational constants A, B, C (GHz): 2.66773, 1.38383, 1.11356
Dipole moment mu (Debye): 3.618
Isotropic polarizability alpha (Bohr^3): 51.61
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1038.9298
Zero-point vibrational energy (Hartree): 0.084971
Internal energy at 0 K (Hartree): -584.239223
Internal energy at 298.15 K (Hartree): -584.231251
Enthalpy at 298.15 K (Hartree): -584.230307
Free energy at 298.15 K (Hartree): -584.272853
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1284.1425752171
Atomization energy at 298.15 K (kcal/mol): -1290.6937691771
Atomization enthalpy at 298.15 K (kcal/mol): -1297.8047011651
Atomization free energy at 298.15 K (kcal/mol): -1195.2891833441