Molecule SMILES: Cc1ccoc(=O)c1O
Rotational constants A, B, C (GHz): 2.39766, 1.85241, 1.05184
Dipole moment mu (Debye): 3.5509
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1070.4297
Zero-point vibrational energy (Hartree): 0.112775
Internal energy at 0 K (Hartree): -457.836706
Internal energy at 298.15 K (Hartree): -457.828787
Enthalpy at 298.15 K (Hartree): -457.827843
Free energy at 298.15 K (Hartree): -457.869582
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1606.8616687911
Atomization energy at 298.15 K (kcal/mol): -1615.224481234
Atomization enthalpy at 298.15 K (kcal/mol): -1623.521405232
Atomization free energy at 298.15 K (kcal/mol): -1504.466632698