Molecule SMILES: CC(=O)C1CC(O)C=C1
Rotational constants A, B, C (GHz): 2.90008, 1.31746, 1.1376
Dipole moment mu (Debye): 4.0761
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1151.0339
Zero-point vibrational energy (Hartree): 0.159098
Internal energy at 0 K (Hartree): -423.059924
Internal energy at 298.15 K (Hartree): -423.051224
Enthalpy at 298.15 K (Hartree): -423.05028
Free energy at 298.15 K (Hartree): -423.093535
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1882.9235856881
Atomization energy at 298.15 K (kcal/mol): -1894.3511520871
Atomization enthalpy at 298.15 K (kcal/mol): -1905.020060105
Atomization free energy at 298.15 K (kcal/mol): -1754.5038688381