Molecule SMILES: Cc1cc(=O)[nH]nc1N
Rotational constants A, B, C (GHz): 3.06791, 1.4009, 0.96882
Dipole moment mu (Debye): 4.8186
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1159.6287
Zero-point vibrational energy (Hartree): 0.12631
Internal energy at 0 K (Hartree): -434.118348
Internal energy at 298.15 K (Hartree): -434.11032
Enthalpy at 298.15 K (Hartree): -434.109376
Free energy at 298.15 K (Hartree): -434.150618
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1610.4485102351
Atomization energy at 298.15 K (kcal/mol): -1619.630849432
Atomization enthalpy at 298.15 K (kcal/mol): -1628.5207694351
Atomization free energy at 298.15 K (kcal/mol): -1500.5754493891