Molecule SMILES: CNc1ccc(=O)on1
Rotational constants A, B, C (GHz): 4.8017, 1.06684, 0.87839
Dipole moment mu (Debye): 6.564
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1256.303
Zero-point vibrational energy (Hartree): 0.11262
Internal energy at 0 K (Hartree): -453.948953
Internal energy at 298.15 K (Hartree): -453.940833
Enthalpy at 298.15 K (Hartree): -453.939889
Free energy at 298.15 K (Hartree): -453.981821
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1516.422561675
Atomization energy at 298.15 K (kcal/mol): -1524.6586173
Atomization enthalpy at 298.15 K (kcal/mol): -1532.955541298
Atomization free energy at 298.15 K (kcal/mol): -1413.662315344