Molecule SMILES: COc1cc([nH]c1O)O
Rotational constants A, B, C (GHz): 2.6809, 1.26856, 0.89547
Dipole moment mu (Debye): 1.3051
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.1604
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1250.4084
Zero-point vibrational energy (Hartree): 0.122479
Internal energy at 0 K (Hartree): -475.027858
Internal energy at 298.15 K (Hartree): -475.018242
Enthalpy at 298.15 K (Hartree): -475.017298
Free energy at 298.15 K (Hartree): -475.062382
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1577.864477901
Atomization energy at 298.15 K (kcal/mol): -1586.050332806
Atomization enthalpy at 298.15 K (kcal/mol): -1594.940252809
Atomization free energy at 298.15 K (kcal/mol): -1469.509988835