Molecule SMILES: COC(C)(C=O)C(C)O
Rotational constants A, B, C (GHz): 1.9985, 1.4389, 1.05709
Dipole moment mu (Debye): 2.6314
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1242.7606
Zero-point vibrational energy (Hartree): 0.177452
Internal energy at 0 K (Hartree): -461.35937
Internal energy at 298.15 K (Hartree): -461.348137
Enthalpy at 298.15 K (Hartree): -461.347193
Free energy at 298.15 K (Hartree): -461.395552
Heat capacity at 298.15 K (cal/mol K): 40.014
Atomization energy at 0 K (kcal/mol): -1933.8101730251
Atomization energy at 298.15 K (kcal/mol): -1945.424737106
Atomization enthalpy at 298.15 K (kcal/mol): -1957.279637134
Atomization free energy at 298.15 K (kcal/mol): -1793.37679637