Molecule SMILES: CC(O)C(N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.37934, 1.27862, 1.01408
Dipole moment mu (Debye): 1.9248
Isotropic polarizability alpha (Bohr^3): 57.26
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1182.5843
Zero-point vibrational energy (Hartree): 0.13077
Internal energy at 0 K (Hartree): -586.649183
Internal energy at 298.15 K (Hartree): -586.639303
Enthalpy at 298.15 K (Hartree): -586.638358
Free energy at 298.15 K (Hartree): -586.684289
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1540.7109250291
Atomization energy at 298.15 K (kcal/mol): -1549.6190427931
Atomization enthalpy at 298.15 K (kcal/mol): -1559.1013312921
Atomization free energy at 298.15 K (kcal/mol): -1426.0418128961