Molecule SMILES: OC1C=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.49208, 1.49934, 1.15234
Dipole moment mu (Debye): 4.2228
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1058.2668
Zero-point vibrational energy (Hartree): 0.111752
Internal energy at 0 K (Hartree): -457.800355
Internal energy at 298.15 K (Hartree): -457.792177
Enthalpy at 298.15 K (Hartree): -457.791233
Free energy at 298.15 K (Hartree): -457.83356
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1584.0510891321
Atomization energy at 298.15 K (kcal/mol): -1592.2513767441
Atomization enthalpy at 298.15 K (kcal/mol): -1600.548300742
Atomization free energy at 298.15 K (kcal/mol): -1481.8625035