Molecule SMILES: NC(C(N)=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.44667, 1.38389, 1.08298
Dipole moment mu (Debye): 2.8992
Isotropic polarizability alpha (Bohr^3): 50.98
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1070.7043
Zero-point vibrational energy (Hartree): 0.097201
Internal energy at 0 K (Hartree): -601.540855
Internal energy at 298.15 K (Hartree): -601.531843
Enthalpy at 298.15 K (Hartree): -601.530899
Free energy at 298.15 K (Hartree): -601.575291
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1324.4725786471
Atomization energy at 298.15 K (kcal/mol): -1331.259088482
Atomization enthalpy at 298.15 K (kcal/mol): -1338.963016475
Atomization free energy at 298.15 K (kcal/mol): -1229.131371223