Molecule SMILES: Cc1cc(c(o1)CO)O
Rotational constants A, B, C (GHz): 3.28134, 1.17172, 0.88888
Dipole moment mu (Debye): 1.6712
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1282.7073
Zero-point vibrational energy (Hartree): 0.13553
Internal energy at 0 K (Hartree): -458.991828
Internal energy at 298.15 K (Hartree): -458.982989
Enthalpy at 298.15 K (Hartree): -458.982045
Free energy at 298.15 K (Hartree): -459.025485
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1703.8594999751
Atomization energy at 298.15 K (kcal/mol): -1713.422109626
Atomization enthalpy at 298.15 K (kcal/mol): -1722.9050256341
Atomization free energy at 298.15 K (kcal/mol): -1588.583586639