Molecule SMILES: Cc1cc(cc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 1.94344, 1.78351, 0.93544
Dipole moment mu (Debye): 3.5223
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1192.8577
Zero-point vibrational energy (Hartree): 0.125505
Internal energy at 0 K (Hartree): -437.974366
Internal energy at 298.15 K (Hartree): -437.96635
Enthalpy at 298.15 K (Hartree): -437.965406
Free energy at 298.15 K (Hartree): -438.006834
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1680.9736192361
Atomization energy at 298.15 K (kcal/mol): -1690.16411605
Atomization enthalpy at 298.15 K (kcal/mol): -1699.054036053
Atomization free energy at 298.15 K (kcal/mol): -1571.5849953381