Molecule SMILES: C(C(F)(F)F)NC(=O)N
Rotational constants A, B, C (GHz): 3.4267, 0.89216, 0.84013
Dipole moment mu (Debye): 3.4609
Isotropic polarizability alpha (Bohr^3): 51.85
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1319.8432
Zero-point vibrational energy (Hartree): 0.097153
Internal energy at 0 K (Hartree): -601.555515
Internal energy at 298.15 K (Hartree): -601.546329
Enthalpy at 298.15 K (Hartree): -601.545385
Free energy at 298.15 K (Hartree): -601.591499
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1333.6718605871
Atomization energy at 298.15 K (kcal/mol): -1340.3491838561
Atomization enthalpy at 298.15 K (kcal/mol): -1348.0531118491
Atomization free energy at 298.15 K (kcal/mol): -1239.3020370951