Molecule SMILES: CC(=O)C(CCO)C=O
Rotational constants A, B, C (GHz): 2.31847, 0.95258, 0.74339
Dipole moment mu (Debye): 2.4744
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1537.0696
Zero-point vibrational energy (Hartree): 0.154786
Internal energy at 0 K (Hartree): -460.184691
Internal energy at 298.15 K (Hartree): -460.173908
Enthalpy at 298.15 K (Hartree): -460.172964
Free energy at 298.15 K (Hartree): -460.221756
Heat capacity at 298.15 K (cal/mol K): 36.675
Atomization energy at 0 K (kcal/mol): -1824.5401483281
Atomization energy at 298.15 K (kcal/mol): -1834.659985971
Atomization enthalpy at 298.15 K (kcal/mol): -1845.328893989
Atomization free energy at 298.15 K (kcal/mol): -1698.0318238921