Molecule SMILES: Cc1cc(c([nH]1)CO)O
Rotational constants A, B, C (GHz): 2.26515, 1.31583, 0.87031
Dipole moment mu (Debye): 2.3424
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1324.1153
Zero-point vibrational energy (Hartree): 0.1469
Internal energy at 0 K (Hartree): -439.118923
Internal energy at 298.15 K (Hartree): -439.109122
Enthalpy at 298.15 K (Hartree): -439.108177
Free energy at 298.15 K (Hartree): -439.154131
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -1771.3418178351
Atomization energy at 298.15 K (kcal/mol): -1781.1893165721
Atomization enthalpy at 298.15 K (kcal/mol): -1791.2646010761
Atomization free energy at 298.15 K (kcal/mol): -1650.3016068251