Molecule SMILES: CC(C)OC(=O)C
Rotational constants A, B, C (GHz): 4.72316, 1.68356, 1.45841
Dipole moment mu (Debye): 1.851
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 906.2239
Zero-point vibrational energy (Hartree): 0.145537
Internal energy at 0 K (Hartree): -346.908492
Internal energy at 298.15 K (Hartree): -346.899733
Enthalpy at 298.15 K (Hartree): -346.898788
Free energy at 298.15 K (Hartree): -346.942268
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1595.5947446961
Atomization energy at 298.15 K (kcal/mol): -1605.2069275581
Atomization enthalpy at 298.15 K (kcal/mol): -1614.690471075
Atomization free energy at 298.15 K (kcal/mol): -1485.532803641