Molecule SMILES: C(CC=O)CC(F)(F)F
Rotational constants A, B, C (GHz): 4.38127, 0.57685, 0.57279
Dipole moment mu (Debye): 1.7957
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1827.4505
Zero-point vibrational energy (Hartree): 0.118565
Internal energy at 0 K (Hartree): -569.413103
Internal energy at 298.15 K (Hartree): -569.403637
Enthalpy at 298.15 K (Hartree): -569.402693
Free energy at 298.15 K (Hartree): -569.44953
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1541.515391567
Atomization energy at 298.15 K (kcal/mol): -1549.7953728221
Atomization enthalpy at 298.15 K (kcal/mol): -1558.685292825
Atomization free energy at 298.15 K (kcal/mol): -1434.668806628