Molecule SMILES: Cn1cc(c(c1O)O)O
Rotational constants A, B, C (GHz): 2.49446, 1.53918, 0.96083
Dipole moment mu (Debye): 1.9247
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1162.3343
Zero-point vibrational energy (Hartree): 0.122819
Internal energy at 0 K (Hartree): -475.03374
Internal energy at 298.15 K (Hartree): -475.024219
Enthalpy at 298.15 K (Hartree): -475.023275
Free energy at 298.15 K (Hartree): -475.067775
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -1581.5554858391
Atomization energy at 298.15 K (kcal/mol): -1589.800954099
Atomization enthalpy at 298.15 K (kcal/mol): -1598.690874102
Atomization free energy at 298.15 K (kcal/mol): -1472.894144872