Molecule SMILES: COCC(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.71465, 0.93255, 0.83808
Dipole moment mu (Debye): 2.6257
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1499.5197
Zero-point vibrational energy (Hartree): 0.179254
Internal energy at 0 K (Hartree): -461.361047
Internal energy at 298.15 K (Hartree): -461.350225
Enthalpy at 298.15 K (Hartree): -461.349281
Free energy at 298.15 K (Hartree): -461.397653
Heat capacity at 298.15 K (cal/mol K): 37.781
Atomization energy at 0 K (kcal/mol): -1934.8625056181
Atomization energy at 298.15 K (kcal/mol): -1946.7349758981
Atomization enthalpy at 298.15 K (kcal/mol): -1958.5898759261
Atomization free energy at 298.15 K (kcal/mol): -1794.6951927791