Molecule SMILES: CC1C=CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.9411, 1.31843, 1.07056
Dipole moment mu (Debye): 3.3711
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1166.2788
Zero-point vibrational energy (Hartree): 0.159279
Internal energy at 0 K (Hartree): -423.065221
Internal energy at 298.15 K (Hartree): -423.056555
Enthalpy at 298.15 K (Hartree): -423.055611
Free energy at 298.15 K (Hartree): -423.098374
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1886.2475008611
Atomization energy at 298.15 K (kcal/mol): -1897.6964025661
Atomization enthalpy at 298.15 K (kcal/mol): -1908.365310584
Atomization free energy at 298.15 K (kcal/mol): -1757.540384889