Molecule SMILES: C(CC=O)C=O
Rotational constants A, B, C (GHz): 18.86105, 1.34062, 1.32968
Dipole moment mu (Debye): 0.0008
Isotropic polarizability alpha (Bohr^3): 48.98
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 826.9499
Zero-point vibrational energy (Hartree): 0.093635
Internal energy at 0 K (Hartree): -306.384286
Internal energy at 298.15 K (Hartree): -306.377325
Enthalpy at 298.15 K (Hartree): -306.376381
Free energy at 298.15 K (Hartree): -306.416352
Heat capacity at 298.15 K (cal/mol K): 21.865
Atomization energy at 0 K (kcal/mol): -1171.184052618
Atomization energy at 298.15 K (kcal/mol): -1177.481105433
Atomization enthalpy at 298.15 K (kcal/mol): -1184.000923943
Atomization free energy at 298.15 K (kcal/mol): -1095.918113122