Molecule SMILES: c1ccc2cocc2c1
Rotational constants A, B, C (GHz): 3.9506, 1.60953, 1.14361
Dipole moment mu (Debye): 0.3088
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 993.5999
Zero-point vibrational energy (Hartree): 0.116607
Internal energy at 0 K (Hartree): -383.560624
Internal energy at 298.15 K (Hartree): -383.554543
Enthalpy at 298.15 K (Hartree): -383.553599
Free energy at 298.15 K (Hartree): -383.590845
Heat capacity at 298.15 K (cal/mol K): 25.28
Atomization energy at 0 K (kcal/mol): -1706.9694345791
Atomization energy at 298.15 K (kcal/mol): -1716.4868635821
Atomization enthalpy at 298.15 K (kcal/mol): -1724.78378758
Atomization free energy at 298.15 K (kcal/mol): -1603.420409435