Molecule SMILES: Cc1ccc(=O)[nH]c1N
Rotational constants A, B, C (GHz): 3.04738, 1.38181, 0.95722
Dipole moment mu (Debye): 5.6009
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1188.0433
Zero-point vibrational energy (Hartree): 0.137633
Internal energy at 0 K (Hartree): -418.089514
Internal energy at 298.15 K (Hartree): -418.081112
Enthalpy at 298.15 K (Hartree): -418.080168
Free energy at 298.15 K (Hartree): -418.122195
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1740.959087073
Atomization energy at 298.15 K (kcal/mol): -1750.7959181571
Atomization enthalpy at 298.15 K (kcal/mol): -1760.278834165
Atomization free energy at 298.15 K (kcal/mol): -1624.966558459