Molecule SMILES: CCC(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.93596, 1.16745, 0.97405
Dipole moment mu (Debye): 2.3147
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1202.7265
Zero-point vibrational energy (Hartree): 0.150709
Internal energy at 0 K (Hartree): -422.085581
Internal energy at 298.15 K (Hartree): -422.076166
Enthalpy at 298.15 K (Hartree): -422.075221
Free energy at 298.15 K (Hartree): -422.119817
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1666.1957822861
Atomization energy at 298.15 K (kcal/mol): -1676.284871988
Atomization enthalpy at 298.15 K (kcal/mol): -1686.360784001
Atomization free energy at 298.15 K (kcal/mol): -1547.039353294