Molecule SMILES: CCC=O
Rotational constants A, B, C (GHz): 26.14564, 4.2893, 4.12773
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 35.83
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 333.3276
Zero-point vibrational energy (Hartree): 0.084175
Internal energy at 0 K (Hartree): -193.075202
Internal energy at 298.15 K (Hartree): -193.070116
Enthalpy at 298.15 K (Hartree): -193.069171
Free energy at 298.15 K (Hartree): -193.102798
Heat capacity at 298.15 K (cal/mol K): 15.954
Atomization energy at 0 K (kcal/mol): -921.603015521
Atomization energy at 298.15 K (kcal/mol): -927.298914714
Atomization enthalpy at 298.15 K (kcal/mol): -932.633368723
Atomization free energy at 298.15 K (kcal/mol): -862.042371277