Molecule SMILES: Cc1ccc(o1)CCO
Rotational constants A, B, C (GHz): 4.01491, 0.83179, 0.7231
Dipole moment mu (Debye): 1.4796
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1576.1025
Zero-point vibrational energy (Hartree): 0.158514
Internal energy at 0 K (Hartree): -423.062992
Internal energy at 298.15 K (Hartree): -423.053537
Enthalpy at 298.15 K (Hartree): -423.052593
Free energy at 298.15 K (Hartree): -423.09815
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1884.8487833001
Atomization energy at 298.15 K (kcal/mol): -1895.8025804041
Atomization enthalpy at 298.15 K (kcal/mol): -1906.471488422
Atomization free energy at 298.15 K (kcal/mol): -1757.3998228731