Molecule SMILES: COC(CCO)CC=O
Rotational constants A, B, C (GHz): 2.8582, 0.75387, 0.63957
Dipole moment mu (Debye): 2.1507
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1743.5198
Zero-point vibrational energy (Hartree): 0.178606
Internal energy at 0 K (Hartree): -461.351139
Internal energy at 298.15 K (Hartree): -461.339803
Enthalpy at 298.15 K (Hartree): -461.338859
Free energy at 298.15 K (Hartree): -461.389773
Heat capacity at 298.15 K (cal/mol K): 38.093
Atomization energy at 0 K (kcal/mol): -1928.6451464461
Atomization energy at 298.15 K (kcal/mol): -1940.1950771
Atomization enthalpy at 298.15 K (kcal/mol): -1952.049977128
Atomization free energy at 298.15 K (kcal/mol): -1789.7504218591