Molecule SMILES: CC1C=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.90941, 2.23999, 1.45774
Dipole moment mu (Debye): 3.061
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 864.0969
Zero-point vibrational energy (Hartree): 0.13071
Internal energy at 0 K (Hartree): -383.774417
Internal energy at 298.15 K (Hartree): -383.76692
Enthalpy at 298.15 K (Hartree): -383.765975
Free energy at 298.15 K (Hartree): -383.806102
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1607.9560444871
Atomization energy at 298.15 K (kcal/mol): -1617.4722184721
Atomization enthalpy at 298.15 K (kcal/mol): -1626.362138475
Atomization free energy at 298.15 K (kcal/mol): -1500.8258254801