Molecule SMILES: Cc1c([nH]nc1O)C
Rotational constants A, B, C (GHz): 3.28213, 1.99025, 1.25831
Dipole moment mu (Debye): 2.2731
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 942.4689
Zero-point vibrational energy (Hartree): 0.130601
Internal energy at 0 K (Hartree): -379.959632
Internal energy at 298.15 K (Hartree): -379.951121
Enthalpy at 298.15 K (Hartree): -379.950177
Free energy at 298.15 K (Hartree): -379.992905
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1563.3050140831
Atomization energy at 298.15 K (kcal/mol): -1572.1842664331
Atomization enthalpy at 298.15 K (kcal/mol): -1581.074813945
Atomization free energy at 298.15 K (kcal/mol): -1456.8110892021