Molecule SMILES: CC1=CC(C)(O)CC1=O
Rotational constants A, B, C (GHz): 2.70061, 1.2513, 1.0443
Dipole moment mu (Debye): 3.803
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1227.257
Zero-point vibrational energy (Hartree): 0.156997
Internal energy at 0 K (Hartree): -423.074603
Internal energy at 298.15 K (Hartree): -423.065103
Enthalpy at 298.15 K (Hartree): -423.064159
Free energy at 298.15 K (Hartree): -423.108977
Heat capacity at 298.15 K (cal/mol K): 35.33
Atomization energy at 0 K (kcal/mol): -1892.1347902991
Atomization energy at 298.15 K (kcal/mol): -1903.0603494981
Atomization enthalpy at 298.15 K (kcal/mol): -1913.7292575161
Atomization free energy at 298.15 K (kcal/mol): -1764.193862816