Molecule SMILES: Cc1cc(=O)cc(o1)C
Rotational constants A, B, C (GHz): 1.96294, 1.77608, 0.94334
Dipole moment mu (Debye): 4.7503
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1220.2635
Zero-point vibrational energy (Hartree): 0.135441
Internal energy at 0 K (Hartree): -421.895976
Internal energy at 298.15 K (Hartree): -421.887458
Enthalpy at 298.15 K (Hartree): -421.886514
Free energy at 298.15 K (Hartree): -421.929113
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1780.3873600701
Atomization energy at 298.15 K (kcal/mol): -1790.152027619
Atomization enthalpy at 298.15 K (kcal/mol): -1799.634943627
Atomization free energy at 298.15 K (kcal/mol): -1665.041165726