Molecule SMILES: Cc1c(ccc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.98663, 1.39449, 0.9563
Dipole moment mu (Debye): 4.1741
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1165.7765
Zero-point vibrational energy (Hartree): 0.124509
Internal energy at 0 K (Hartree): -437.961399
Internal energy at 298.15 K (Hartree): -437.952743
Enthalpy at 298.15 K (Hartree): -437.951799
Free energy at 298.15 K (Hartree): -437.996148
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1672.8367100331
Atomization energy at 298.15 K (kcal/mol): -1681.625601087
Atomization enthalpy at 298.15 K (kcal/mol): -1690.51552109
Atomization free energy at 298.15 K (kcal/mol): -1564.879434164