Molecule SMILES: CCC(=O)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.39061, 1.16432, 0.90143
Dipole moment mu (Debye): 0.4551
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1356.3527
Zero-point vibrational energy (Hartree): 0.154951
Internal energy at 0 K (Hartree): -460.208575
Internal energy at 298.15 K (Hartree): -460.198129
Enthalpy at 298.15 K (Hartree): -460.197185
Free energy at 298.15 K (Hartree): -460.244969
Heat capacity at 298.15 K (cal/mol K): 36.728
Atomization energy at 0 K (kcal/mol): -1839.5275732841
Atomization energy at 298.15 K (kcal/mol): -1849.8588814601
Atomization enthalpy at 298.15 K (kcal/mol): -1860.527789478
Atomization free energy at 298.15 K (kcal/mol): -1712.598190309