Molecule SMILES: CC1C=CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.50543, 1.48466, 1.20371
Dipole moment mu (Debye): 3.1888
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1123.9283
Zero-point vibrational energy (Hartree): 0.156569
Internal energy at 0 K (Hartree): -423.056118
Internal energy at 298.15 K (Hartree): -423.04639
Enthalpy at 298.15 K (Hartree): -423.045446
Free energy at 298.15 K (Hartree): -423.091173
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1880.5352864341
Atomization energy at 298.15 K (kcal/mol): -1891.3177735811
Atomization enthalpy at 298.15 K (kcal/mol): -1901.9866815991
Atomization free energy at 298.15 K (kcal/mol): -1753.0216925801