Molecule SMILES: COC(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 1.76928, 1.66926, 1.10021
Dipole moment mu (Debye): 2.9727
Isotropic polarizability alpha (Bohr^3): 54.48
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1117.9049
Zero-point vibrational energy (Hartree): 0.118667
Internal energy at 0 K (Hartree): -606.513038
Internal energy at 298.15 K (Hartree): -606.503408
Enthalpy at 298.15 K (Hartree): -606.502464
Free energy at 298.15 K (Hartree): -606.54863
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1467.5496507191
Atomization energy at 298.15 K (kcal/mol): -1475.726092989
Atomization enthalpy at 298.15 K (kcal/mol): -1484.616012992
Atomization free energy at 298.15 K (kcal/mol): -1359.9230720931