Molecule SMILES: c1cc(c(=O)[nH]c1)CO
Rotational constants A, B, C (GHz): 2.66573, 1.47296, 0.95431
Dipole moment mu (Debye): 2.2831
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1164.3308
Zero-point vibrational energy (Hartree): 0.126221
Internal energy at 0 K (Hartree): -437.95405
Internal energy at 298.15 K (Hartree): -437.946061
Enthalpy at 298.15 K (Hartree): -437.945117
Free energy at 298.15 K (Hartree): -437.986855
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1668.2251463921
Atomization energy at 298.15 K (kcal/mol): -1677.432585949
Atomization enthalpy at 298.15 K (kcal/mol): -1686.322505952
Atomization free energy at 298.15 K (kcal/mol): -1559.0479930271