Molecule SMILES: CC(O)C(CCO)C=O
Rotational constants A, B, C (GHz): 2.10443, 0.97594, 0.70791
Dipole moment mu (Debye): 2.3102
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1597.0306
Zero-point vibrational energy (Hartree): 0.178551
Internal energy at 0 K (Hartree): -461.363863
Internal energy at 298.15 K (Hartree): -461.35257
Enthalpy at 298.15 K (Hartree): -461.351625
Free energy at 298.15 K (Hartree): -461.401416
Heat capacity at 298.15 K (cal/mol K): 39.171
Atomization energy at 0 K (kcal/mol): -1936.6295709621
Atomization energy at 298.15 K (kcal/mol): -1948.206484503
Atomization enthalpy at 298.15 K (kcal/mol): -1960.060757022
Atomization free energy at 298.15 K (kcal/mol): -1797.056509146