Molecule SMILES: CNc1ccc(=O)[nH]c1
Rotational constants A, B, C (GHz): 4.78859, 1.00618, 0.83712
Dipole moment mu (Debye): 5.2852
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1333.7075
Zero-point vibrational energy (Hartree): 0.138392
Internal energy at 0 K (Hartree): -418.068279
Internal energy at 298.15 K (Hartree): -418.060211
Enthalpy at 298.15 K (Hartree): -418.059266
Free energy at 298.15 K (Hartree): -418.100883
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1727.633933458
Atomization energy at 298.15 K (kcal/mol): -1737.680352548
Atomization enthalpy at 298.15 K (kcal/mol): -1747.162641047
Atomization free energy at 298.15 K (kcal/mol): -1611.593086651