Molecule SMILES: CC1=CC(C)(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.55258, 1.35313, 1.0957
Dipole moment mu (Debye): 2.6377
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1191.9475
Zero-point vibrational energy (Hartree): 0.156553
Internal energy at 0 K (Hartree): -423.067399
Internal energy at 298.15 K (Hartree): -423.05791
Enthalpy at 298.15 K (Hartree): -423.056966
Free energy at 298.15 K (Hartree): -423.10163
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1887.6142154631
Atomization energy at 298.15 K (kcal/mol): -1898.5466772611
Atomization enthalpy at 298.15 K (kcal/mol): -1909.215585279
Atomization free energy at 298.15 K (kcal/mol): -1759.5835541931