Molecule SMILES: CCC(=O)CC=O
Rotational constants A, B, C (GHz): 6.35729, 1.28907, 1.1888
Dipole moment mu (Debye): 2.6304
Isotropic polarizability alpha (Bohr^3): 59.13
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1001.3994
Zero-point vibrational energy (Hartree): 0.121749
Internal energy at 0 K (Hartree): -345.687338
Internal energy at 298.15 K (Hartree): -345.679064
Enthalpy at 298.15 K (Hartree): -345.67812
Free energy at 298.15 K (Hartree): -345.721263
Heat capacity at 298.15 K (cal/mol K): 27.528
Atomization energy at 0 K (kcal/mol): -1457.1612392241
Atomization energy at 298.15 K (kcal/mol): -1465.300658463
Atomization enthalpy at 298.15 K (kcal/mol): -1473.598837479
Atomization free energy at 298.15 K (kcal/mol): -1360.5637587821