Molecule SMILES: COC1CC=CC1C=O
Rotational constants A, B, C (GHz): 2.0117, 1.5596, 0.95891
Dipole moment mu (Debye): 3.8827
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1242.3011
Zero-point vibrational energy (Hartree): 0.158083
Internal energy at 0 K (Hartree): -423.031527
Internal energy at 298.15 K (Hartree): -423.022401
Enthalpy at 298.15 K (Hartree): -423.021457
Free energy at 298.15 K (Hartree): -423.066399
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1865.1042126151
Atomization energy at 298.15 K (kcal/mol): -1876.26446018
Atomization enthalpy at 298.15 K (kcal/mol): -1886.933368198
Atomization free energy at 298.15 K (kcal/mol): -1737.475784614