Molecule SMILES: Cc1c(cc(o1)CO)O
Rotational constants A, B, C (GHz): 3.27721, 1.0599, 0.81981
Dipole moment mu (Debye): 1.0547
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1364.6579
Zero-point vibrational energy (Hartree): 0.134246
Internal energy at 0 K (Hartree): -458.987136
Internal energy at 298.15 K (Hartree): -458.977593
Enthalpy at 298.15 K (Hartree): -458.976649
Free energy at 298.15 K (Hartree): -459.022051
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1700.9152277471
Atomization energy at 298.15 K (kcal/mol): -1710.0360710621
Atomization enthalpy at 298.15 K (kcal/mol): -1719.51898707
Atomization free energy at 298.15 K (kcal/mol): -1586.428720733