Molecule SMILES: C1CC(=CC(=O)C1)CO
Rotational constants A, B, C (GHz): 2.57542, 1.21081, 0.85097
Dipole moment mu (Debye): 5.2899
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1338.6264
Zero-point vibrational energy (Hartree): 0.159568
Internal energy at 0 K (Hartree): -423.064917
Internal energy at 298.15 K (Hartree): -423.056089
Enthalpy at 298.15 K (Hartree): -423.055145
Free energy at 298.15 K (Hartree): -423.098751
Heat capacity at 298.15 K (cal/mol K): 32.756
Atomization energy at 0 K (kcal/mol): -1886.056738125
Atomization energy at 298.15 K (kcal/mol): -1897.4039833721
Atomization enthalpy at 298.15 K (kcal/mol): -1908.07289139
Atomization free energy at 298.15 K (kcal/mol): -1757.7769557821