Molecule SMILES: COc1c[nH]c(c1O)O
Rotational constants A, B, C (GHz): 3.26075, 1.23184, 0.89923
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.1672
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1233.2506
Zero-point vibrational energy (Hartree): 0.122105
Internal energy at 0 K (Hartree): -475.027809
Internal energy at 298.15 K (Hartree): -475.017707
Enthalpy at 298.15 K (Hartree): -475.016763
Free energy at 298.15 K (Hartree): -475.063213
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -1577.83372996
Atomization energy at 298.15 K (kcal/mol): -1585.714615491
Atomization enthalpy at 298.15 K (kcal/mol): -1594.604535494
Atomization free energy at 298.15 K (kcal/mol): -1470.0314488141