Molecule SMILES: Cc1ccc(c(n1)O)O
Rotational constants A, B, C (GHz): 3.16545, 1.38094, 0.96723
Dipole moment mu (Debye): 0.6705
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1169.5533
Zero-point vibrational energy (Hartree): 0.125111
Internal energy at 0 K (Hartree): -437.967923
Internal energy at 298.15 K (Hartree): -437.959813
Enthalpy at 298.15 K (Hartree): -437.958869
Free energy at 298.15 K (Hartree): -438.000519
Heat capacity at 298.15 K (cal/mol K): 30.993
Atomization energy at 0 K (kcal/mol): -1676.9305787491
Atomization energy at 298.15 K (kcal/mol): -1686.062089717
Atomization enthalpy at 298.15 K (kcal/mol): -1694.95200972
Atomization free energy at 298.15 K (kcal/mol): -1567.622276003