Molecule SMILES: Cc1cc(=O)c(c[nH]1)O
Rotational constants A, B, C (GHz): 3.17993, 1.33226, 0.94443
Dipole moment mu (Debye): 7.4873
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1190.062
Zero-point vibrational energy (Hartree): 0.124891
Internal energy at 0 K (Hartree): -437.944496
Internal energy at 298.15 K (Hartree): -437.936119
Enthalpy at 298.15 K (Hartree): -437.935174
Free energy at 298.15 K (Hartree): -437.977321
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1662.2299254061
Atomization energy at 298.15 K (kcal/mol): -1671.1938914711
Atomization enthalpy at 298.15 K (kcal/mol): -1680.0831839651
Atomization free energy at 298.15 K (kcal/mol): -1553.065322221