Molecule SMILES: CC(=O)C=O
Rotational constants A, B, C (GHz): 9.08854, 4.42607, 3.03169
Dipole moment mu (Debye): 0.9461
Isotropic polarizability alpha (Bohr^3): 36.51
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0964
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 399.222
Zero-point vibrational energy (Hartree): 0.064992
Internal energy at 0 K (Hartree): -267.10335
Internal energy at 298.15 K (Hartree): -267.097658
Enthalpy at 298.15 K (Hartree): -267.096714
Free energy at 298.15 K (Hartree): -267.132534
Heat capacity at 298.15 K (cal/mol K): 17.806
Atomization energy at 0 K (kcal/mol): -899.084855056
Atomization energy at 298.15 K (kcal/mol): -903.511931051
Atomization enthalpy at 298.15 K (kcal/mol): -908.253389055
Atomization free energy at 298.15 K (kcal/mol): -844.508514799