Molecule SMILES: FC(F)(F)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.11615, 1.1143, 1.02763
Dipole moment mu (Debye): 1.7103
Isotropic polarizability alpha (Bohr^3): 52.86
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1132.7919
Zero-point vibrational energy (Hartree): 0.085258
Internal energy at 0 K (Hartree): -584.230234
Internal energy at 298.15 K (Hartree): -584.222021
Enthalpy at 298.15 K (Hartree): -584.221077
Free energy at 298.15 K (Hartree): -584.264546
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1278.501896816
Atomization energy at 298.15 K (kcal/mol): -1284.9018611071
Atomization enthalpy at 298.15 K (kcal/mol): -1292.0127930951
Atomization free energy at 298.15 K (kcal/mol): -1190.076466081