Molecule SMILES: COC1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.25523, 1.75013, 1.01852
Dipole moment mu (Debye): 2.2266
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.141
Electronic spatial extent r2 (Bohr^2): 1106.9736
Zero-point vibrational energy (Hartree): 0.111288
Internal energy at 0 K (Hartree): -457.788321
Internal energy at 298.15 K (Hartree): -457.779989
Enthalpy at 298.15 K (Hartree): -457.779045
Free energy at 298.15 K (Hartree): -457.821973
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1576.4996458261
Atomization energy at 298.15 K (kcal/mol): -1584.603297052
Atomization enthalpy at 298.15 K (kcal/mol): -1592.90022105
Atomization free energy at 298.15 K (kcal/mol): -1474.591556717