Molecule SMILES: CC1C(=O)C=CC1(C)O
Rotational constants A, B, C (GHz): 2.42375, 1.51888, 1.17134
Dipole moment mu (Debye): 3.9276
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1114.0126
Zero-point vibrational energy (Hartree): 0.157576
Internal energy at 0 K (Hartree): -423.065579
Internal energy at 298.15 K (Hartree): -423.05644
Enthalpy at 298.15 K (Hartree): -423.055495
Free energy at 298.15 K (Hartree): -423.099036
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -1886.4721490831
Atomization energy at 298.15 K (kcal/mol): -1897.624239031
Atomization enthalpy at 298.15 K (kcal/mol): -1908.29251954
Atomization free energy at 298.15 K (kcal/mol): -1757.955795847