Molecule SMILES: c1ccc(c(c1)CO)O
Rotational constants A, B, C (GHz): 2.53013, 1.49181, 0.94395
Dipole moment mu (Debye): 1.782
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1191.4125
Zero-point vibrational energy (Hartree): 0.137024
Internal energy at 0 K (Hartree): -421.888923
Internal energy at 298.15 K (Hartree): -421.880646
Enthalpy at 298.15 K (Hartree): -421.879702
Free energy at 298.15 K (Hartree): -421.921948
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1775.961539093
Atomization energy at 298.15 K (kcal/mol): -1785.8774363111
Atomization enthalpy at 298.15 K (kcal/mol): -1795.360352319
Atomization free energy at 298.15 K (kcal/mol): -1660.545063741