Molecule SMILES: OCC(=O)C(O)CC=O
Rotational constants A, B, C (GHz): 3.1291, 0.81619, 0.67659
Dipole moment mu (Debye): 1.099
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1577.3652
Zero-point vibrational energy (Hartree): 0.131708
Internal energy at 0 K (Hartree): -496.113533
Internal energy at 298.15 K (Hartree): -496.103341
Enthalpy at 298.15 K (Hartree): -496.102397
Free energy at 298.15 K (Hartree): -496.150739
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1643.5546300571
Atomization energy at 298.15 K (kcal/mol): -1652.267592522
Atomization enthalpy at 298.15 K (kcal/mol): -1661.75050853
Atomization free energy at 298.15 K (kcal/mol): -1530.24972249