Molecule SMILES: OC1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.32709, 2.21346, 1.37305
Dipole moment mu (Debye): 3.2716
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 813.0591
Zero-point vibrational energy (Hartree): 0.083252
Internal energy at 0 K (Hartree): -418.511252
Internal energy at 298.15 K (Hartree): -418.504385
Enthalpy at 298.15 K (Hartree): -418.503441
Free energy at 298.15 K (Hartree): -418.542578
Heat capacity at 298.15 K (cal/mol K): 24.838
Atomization energy at 0 K (kcal/mol): -1306.8270255671
Atomization energy at 298.15 K (kcal/mol): -1313.183691737
Atomization enthalpy at 298.15 K (kcal/mol): -1319.702255229
Atomization free energy at 298.15 K (kcal/mol): -1225.957430701