Molecule SMILES: Cc1c(c(=O)cc[nH]1)O
Rotational constants A, B, C (GHz): 2.36437, 1.84527, 1.04317
Dipole moment mu (Debye): 5.8766
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1089.5774
Zero-point vibrational energy (Hartree): 0.125898
Internal energy at 0 K (Hartree): -437.962572
Internal energy at 298.15 K (Hartree): -437.954596
Enthalpy at 298.15 K (Hartree): -437.953652
Free energy at 298.15 K (Hartree): -437.99509
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1673.5727780901
Atomization energy at 298.15 K (kcal/mol): -1682.788375264
Atomization enthalpy at 298.15 K (kcal/mol): -1691.678295267
Atomization free energy at 298.15 K (kcal/mol): -1564.215529642