Molecule SMILES: Cc1cc(=O)[nH]cc1N
Rotational constants A, B, C (GHz): 3.05685, 1.35313, 0.945
Dipole moment mu (Debye): 5.241
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1197.4375
Zero-point vibrational energy (Hartree): 0.137884
Internal energy at 0 K (Hartree): -418.081087
Internal energy at 298.15 K (Hartree): -418.072806
Enthalpy at 298.15 K (Hartree): -418.071862
Free energy at 298.15 K (Hartree): -418.113558
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1735.6710687301
Atomization energy at 298.15 K (kcal/mol): -1745.5838284031
Atomization enthalpy at 298.15 K (kcal/mol): -1755.0667444111
Atomization free energy at 298.15 K (kcal/mol): -1619.5467632261