Molecule SMILES: CC1=CC(O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.43003, 1.56604, 1.29396
Dipole moment mu (Debye): 2.8189
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1069.9447
Zero-point vibrational energy (Hartree): 0.159449
Internal energy at 0 K (Hartree): -423.018651
Internal energy at 298.15 K (Hartree): -423.010251
Enthalpy at 298.15 K (Hartree): -423.009307
Free energy at 298.15 K (Hartree): -423.051139
Heat capacity at 298.15 K (cal/mol K): 33.166
Atomization energy at 0 K (kcal/mol): -1857.024406731
Atomization energy at 298.15 K (kcal/mol): -1868.64022583
Atomization enthalpy at 298.15 K (kcal/mol): -1879.309133848
Atomization free energy at 298.15 K (kcal/mol): -1727.899997274