Molecule SMILES: CC(CO)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.25391, 1.13058, 0.99559
Dipole moment mu (Debye): 2.4783
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1315.7868
Zero-point vibrational energy (Hartree): 0.177987
Internal energy at 0 K (Hartree): -461.365339
Internal energy at 298.15 K (Hartree): -461.354222
Enthalpy at 298.15 K (Hartree): -461.353278
Free energy at 298.15 K (Hartree): -461.401352
Heat capacity at 298.15 K (cal/mol K): 40.121
Atomization energy at 0 K (kcal/mol): -1937.5557742461
Atomization energy at 298.15 K (kcal/mol): -1949.243129371
Atomization enthalpy at 298.15 K (kcal/mol): -1961.098029399
Atomization free energy at 298.15 K (kcal/mol): -1797.0163485701