Molecule SMILES: Cc1cc(c([nH]1)C=O)O
Rotational constants A, B, C (GHz): 3.72511, 1.18743, 0.90549
Dipole moment mu (Debye): 5.2464
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1235.1315
Zero-point vibrational energy (Hartree): 0.124532
Internal energy at 0 K (Hartree): -437.955449
Internal energy at 298.15 K (Hartree): -437.946995
Enthalpy at 298.15 K (Hartree): -437.946051
Free energy at 298.15 K (Hartree): -437.988909
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1669.1030314831
Atomization energy at 298.15 K (kcal/mol): -1678.018679355
Atomization enthalpy at 298.15 K (kcal/mol): -1686.9085993581
Atomization free energy at 298.15 K (kcal/mol): -1560.336896513