Molecule SMILES: Cc1cc2c([nH]1)nco2
Rotational constants A, B, C (GHz): 5.27815, 1.27922, 1.03632
Dipole moment mu (Debye): 2.1593
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1097.3357
Zero-point vibrational energy (Hartree): 0.115241
Internal energy at 0 K (Hartree): -416.853519
Internal energy at 298.15 K (Hartree): -416.846317
Enthalpy at 298.15 K (Hartree): -416.845373
Free energy at 298.15 K (Hartree): -416.885164
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1593.212720532
Atomization energy at 298.15 K (kcal/mol): -1602.0254569281
Atomization enthalpy at 298.15 K (kcal/mol): -1610.322380926
Atomization free energy at 298.15 K (kcal/mol): -1489.941054366