Molecule SMILES: Cc1ccc(o1)COC
Rotational constants A, B, C (GHz): 4.14053, 0.86427, 0.75344
Dipole moment mu (Debye): 0.8626
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1558.7716
Zero-point vibrational energy (Hartree): 0.158037
Internal energy at 0 K (Hartree): -423.051905
Internal energy at 298.15 K (Hartree): -423.042489
Enthalpy at 298.15 K (Hartree): -423.041544
Free energy at 298.15 K (Hartree): -423.087118
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -1877.891591017
Atomization energy at 298.15 K (kcal/mol): -1888.869860972
Atomization enthalpy at 298.15 K (kcal/mol): -1899.538141481
Atomization free energy at 298.15 K (kcal/mol): -1750.477143585