Molecule SMILES: Cc1cc(on1)C(=O)N
Rotational constants A, B, C (GHz): 4.55882, 1.04359, 0.8537
Dipole moment mu (Debye): 0.8648
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1292.7271
Zero-point vibrational energy (Hartree): 0.112317
Internal energy at 0 K (Hartree): -453.985994
Internal energy at 298.15 K (Hartree): -453.977392
Enthalpy at 298.15 K (Hartree): -453.976448
Free energy at 298.15 K (Hartree): -454.019692
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1539.6661225441
Atomization energy at 298.15 K (kcal/mol): -1547.599718831
Atomization enthalpy at 298.15 K (kcal/mol): -1555.896642829
Atomization free energy at 298.15 K (kcal/mol): -1437.426708683