Molecule SMILES: CC(=O)C1=CC(O)CC1
Rotational constants A, B, C (GHz): 3.44208, 1.00034, 0.80839
Dipole moment mu (Debye): 3.0402
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1410.1189
Zero-point vibrational energy (Hartree): 0.158211
Internal energy at 0 K (Hartree): -423.060668
Internal energy at 298.15 K (Hartree): -423.051411
Enthalpy at 298.15 K (Hartree): -423.050467
Free energy at 298.15 K (Hartree): -423.095335
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1883.3904523841
Atomization energy at 298.15 K (kcal/mol): -1894.4684962701
Atomization enthalpy at 298.15 K (kcal/mol): -1905.137404288
Atomization free energy at 298.15 K (kcal/mol): -1755.6333850381