Molecule SMILES: Cc1concc1=O
Rotational constants A, B, C (GHz): 3.37783, 2.25157, 1.3623
Dipole moment mu (Debye): 2.564
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 837.568
Zero-point vibrational energy (Hartree): 0.095568
Internal energy at 0 K (Hartree): -398.598598
Internal energy at 298.15 K (Hartree): -398.591798
Enthalpy at 298.15 K (Hartree): -398.590854
Free energy at 298.15 K (Hartree): -398.629665
Heat capacity at 298.15 K (cal/mol K): 24.849
Atomization energy at 0 K (kcal/mol): -1349.366488186
Atomization energy at 298.15 K (kcal/mol): -1356.653750203
Atomization enthalpy at 298.15 K (kcal/mol): -1363.7653097
Atomization free energy at 298.15 K (kcal/mol): -1261.596804356