Molecule SMILES: C(=O)NC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.43566, 1.0071, 0.9022
Dipole moment mu (Debye): 4.4279
Isotropic polarizability alpha (Bohr^3): 46.99
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1190.3922
Zero-point vibrational energy (Hartree): 0.060936
Internal energy at 0 K (Hartree): -620.223531
Internal energy at 298.15 K (Hartree): -620.215144
Enthalpy at 298.15 K (Hartree): -620.2142
Free energy at 298.15 K (Hartree): -620.260025
Heat capacity at 298.15 K (cal/mol K): 27.935
Atomization energy at 0 K (kcal/mol): -1137.9624711401
Atomization energy at 298.15 K (kcal/mol): -1142.4755158681
Atomization enthalpy at 298.15 K (kcal/mol): -1148.400455846
Atomization free energy at 298.15 K (kcal/mol): -1064.0212031431