Molecule SMILES: CC1=CC2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.57288, 1.49889, 1.27164
Dipole moment mu (Debye): 3.364
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1061.2259
Zero-point vibrational energy (Hartree): 0.135037
Internal energy at 0 K (Hartree): -421.817604
Internal energy at 298.15 K (Hartree): -421.809474
Enthalpy at 298.15 K (Hartree): -421.80853
Free energy at 298.15 K (Hartree): -421.850025
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1731.2082247221
Atomization energy at 298.15 K (kcal/mol): -1741.2163657631
Atomization enthalpy at 298.15 K (kcal/mol): -1750.6992817711
Atomization free energy at 298.15 K (kcal/mol): -1615.4127339341