Molecule SMILES: CC(O)C1=CC(=O)CC1
Rotational constants A, B, C (GHz): 3.61959, 0.95323, 0.86098
Dipole moment mu (Debye): 4.6715
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1383.583
Zero-point vibrational energy (Hartree): 0.158246
Internal energy at 0 K (Hartree): -423.069009
Internal energy at 298.15 K (Hartree): -423.059742
Enthalpy at 298.15 K (Hartree): -423.058798
Free energy at 298.15 K (Hartree): -423.103755
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1888.6245049531
Atomization energy at 298.15 K (kcal/mol): -1899.6962737491
Atomization enthalpy at 298.15 K (kcal/mol): -1910.365181767
Atomization free energy at 298.15 K (kcal/mol): -1760.9170108181