Molecule SMILES: CC1COC(C)C1=O
Rotational constants A, B, C (GHz): 2.90623, 1.97886, 1.38387
Dipole moment mu (Debye): 1.5957
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 945.0359
Zero-point vibrational energy (Hartree): 0.152972
Internal energy at 0 K (Hartree): -384.972473
Internal energy at 298.15 K (Hartree): -384.964187
Enthalpy at 298.15 K (Hartree): -384.963243
Free energy at 298.15 K (Hartree): -385.005235
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1731.895347077
Atomization energy at 298.15 K (kcal/mol): -1742.693521949
Atomization enthalpy at 298.15 K (kcal/mol): -1752.770061471
Atomization free energy at 298.15 K (kcal/mol): -1612.069993491