Molecule SMILES: Cc1ccc(=O)[nH]c1C
Rotational constants A, B, C (GHz): 2.9224, 1.37735, 0.94717
Dipole moment mu (Debye): 4.7518
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1223.0035
Zero-point vibrational energy (Hartree): 0.148302
Internal energy at 0 K (Hartree): -402.036872
Internal energy at 298.15 K (Hartree): -402.028003
Enthalpy at 298.15 K (Hartree): -402.027059
Free energy at 298.15 K (Hartree): -402.071387
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1856.5299296391
Atomization energy at 298.15 K (kcal/mol): -1866.9628942731
Atomization enthalpy at 298.15 K (kcal/mol): -1877.038806286
Atomization free energy at 298.15 K (kcal/mol): -1735.3108785641