Molecule SMILES: C(C(F)(F)F)NC=O
Rotational constants A, B, C (GHz): 4.08655, 1.22598, 1.15979
Dipole moment mu (Debye): 3.1476
Isotropic polarizability alpha (Bohr^3): 44.97
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 983.6804
Zero-point vibrational energy (Hartree): 0.080149
Internal energy at 0 K (Hartree): -546.193927
Internal energy at 298.15 K (Hartree): -546.186195
Enthalpy at 298.15 K (Hartree): -546.185251
Free energy at 298.15 K (Hartree): -546.227408
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1159.5669785011
Atomization energy at 298.15 K (kcal/mol): -1165.379594368
Atomization enthalpy at 298.15 K (kcal/mol): -1171.89815786
Atomization free energy at 298.15 K (kcal/mol): -1079.747206192