Molecule SMILES: c1cncc(=O)[nH]1
Rotational constants A, B, C (GHz): 5.82073, 2.86312, 1.91913
Dipole moment mu (Debye): 3.9263
Isotropic polarizability alpha (Bohr^3): 55.68
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 603.4675
Zero-point vibrational energy (Hartree): 0.08157
Internal energy at 0 K (Hartree): -339.489875
Internal energy at 298.15 K (Hartree): -339.484713
Enthalpy at 298.15 K (Hartree): -339.483769
Free energy at 298.15 K (Hartree): -339.51876
Heat capacity at 298.15 K (cal/mol K): 19.446
Atomization energy at 0 K (kcal/mol): -1173.061559546
Atomization energy at 298.15 K (kcal/mol): -1179.598948308
Atomization enthalpy at 298.15 K (kcal/mol): -1185.525143304
Atomization free energy at 298.15 K (kcal/mol): -1099.683167122