Molecule SMILES: CCC(=O)CC(O)C=O
Rotational constants A, B, C (GHz): 3.87006, 0.75648, 0.67683
Dipole moment mu (Debye): 3.0126
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1672.4742
Zero-point vibrational energy (Hartree): 0.155175
Internal energy at 0 K (Hartree): -460.195579
Internal energy at 298.15 K (Hartree): -460.185169
Enthalpy at 298.15 K (Hartree): -460.184225
Free energy at 298.15 K (Hartree): -460.232458
Heat capacity at 298.15 K (cal/mol K): 36.066
Atomization energy at 0 K (kcal/mol): -1831.3724663201
Atomization energy at 298.15 K (kcal/mol): -1841.7263648201
Atomization enthalpy at 298.15 K (kcal/mol): -1852.395272838
Atomization free energy at 298.15 K (kcal/mol): -1704.74742521