Molecule SMILES: Cc1cc(oc1)OC
Rotational constants A, B, C (GHz): 6.88261, 1.27309, 1.08902
Dipole moment mu (Debye): 0.7803
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1083.7046
Zero-point vibrational energy (Hartree): 0.129738
Internal energy at 0 K (Hartree): -383.763415
Internal energy at 298.15 K (Hartree): -383.755274
Enthalpy at 298.15 K (Hartree): -383.75433
Free energy at 298.15 K (Hartree): -383.796641
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1601.0521904691
Atomization energy at 298.15 K (kcal/mol): -1610.1642486581
Atomization enthalpy at 298.15 K (kcal/mol): -1619.05479617
Atomization free energy at 298.15 K (kcal/mol): -1494.8889628311