Molecule SMILES: CC(C(N)=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.38772, 1.37935, 1.08188
Dipole moment mu (Debye): 2.3447
Isotropic polarizability alpha (Bohr^3): 54.39
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1093.7121
Zero-point vibrational energy (Hartree): 0.107948
Internal energy at 0 K (Hartree): -585.497917
Internal energy at 298.15 K (Hartree): -585.488714
Enthalpy at 298.15 K (Hartree): -585.48777
Free energy at 298.15 K (Hartree): -585.532711
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1446.1327685491
Atomization energy at 298.15 K (kcal/mol): -1453.688604418
Atomization enthalpy at 298.15 K (kcal/mol): -1461.985528416
Atomization free energy at 298.15 K (kcal/mol): -1344.63883538