Molecule SMILES: COc1c(c[nH]c1O)O
Rotational constants A, B, C (GHz): 2.00594, 1.82468, 1.01375
Dipole moment mu (Debye): 1.569
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1130.581
Zero-point vibrational energy (Hartree): 0.122944
Internal energy at 0 K (Hartree): -475.025912
Internal energy at 298.15 K (Hartree): -475.016492
Enthalpy at 298.15 K (Hartree): -475.015547
Free energy at 298.15 K (Hartree): -475.059988
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1576.6433453871
Atomization energy at 298.15 K (kcal/mol): -1584.952192056
Atomization enthalpy at 298.15 K (kcal/mol): -1593.84148455
Atomization free energy at 298.15 K (kcal/mol): -1468.007732289