Molecule SMILES: Cc1cc(c(=O)oc1)O
Rotational constants A, B, C (GHz): 3.20255, 1.38052, 0.97048
Dipole moment mu (Debye): 3.5556
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1152.5131
Zero-point vibrational energy (Hartree): 0.112988
Internal energy at 0 K (Hartree): -457.835069
Internal energy at 298.15 K (Hartree): -457.827336
Enthalpy at 298.15 K (Hartree): -457.826392
Free energy at 298.15 K (Hartree): -457.867226
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1605.8344365581
Atomization energy at 298.15 K (kcal/mol): -1614.313965675
Atomization enthalpy at 298.15 K (kcal/mol): -1622.610889673
Atomization free energy at 298.15 K (kcal/mol): -1502.988221494