Molecule SMILES: FC(F)(F)C1NC1C=O
Rotational constants A, B, C (GHz): 2.88582, 1.1413, 0.99881
Dipole moment mu (Debye): 3.3592
Isotropic polarizability alpha (Bohr^3): 52.48
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1134.1197
Zero-point vibrational energy (Hartree): 0.084687
Internal energy at 0 K (Hartree): -584.228318
Internal energy at 298.15 K (Hartree): -584.220141
Enthalpy at 298.15 K (Hartree): -584.219197
Free energy at 298.15 K (Hartree): -584.262559
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1277.299589572
Atomization energy at 298.15 K (kcal/mol): -1283.7221441871
Atomization enthalpy at 298.15 K (kcal/mol): -1290.833076175
Atomization free energy at 298.15 K (kcal/mol): -1188.829605698