Molecule SMILES: Cc1cc(=O)[nH]c(n1)O
Rotational constants A, B, C (GHz): 2.00955, 1.84644, 0.96801
Dipole moment mu (Debye): 3.4885
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1147.0805
Zero-point vibrational energy (Hartree): 0.114259
Internal energy at 0 K (Hartree): -454.043029
Internal energy at 298.15 K (Hartree): -454.035292
Enthalpy at 298.15 K (Hartree): -454.034348
Free energy at 298.15 K (Hartree): -454.075313
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1575.4560983591
Atomization energy at 298.15 K (kcal/mol): -1583.9324899311
Atomization enthalpy at 298.15 K (kcal/mol): -1592.2294139291
Atomization free energy at 298.15 K (kcal/mol): -1472.3293867721