Molecule SMILES: CC1=CC(C=O)C(O)C1
Rotational constants A, B, C (GHz): 2.58627, 1.28266, 1.00309
Dipole moment mu (Debye): 3.0052
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1235.7223
Zero-point vibrational energy (Hartree): 0.157776
Internal energy at 0 K (Hartree): -423.051759
Internal energy at 298.15 K (Hartree): -423.042622
Enthalpy at 298.15 K (Hartree): -423.041678
Free energy at 298.15 K (Hartree): -423.085897
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1877.7999747031
Atomization energy at 298.15 K (kcal/mol): -1888.9533196691
Atomization enthalpy at 298.15 K (kcal/mol): -1899.622227687
Atomization free energy at 298.15 K (kcal/mol): -1749.710955096