Molecule SMILES: Cc1cccnc(=O)c1
Rotational constants A, B, C (GHz): 2.48469, 1.63186, 1.06237
Dipole moment mu (Debye): 5.2422
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1114.2366
Zero-point vibrational energy (Hartree): 0.125106
Internal energy at 0 K (Hartree): -400.792669
Internal energy at 298.15 K (Hartree): -400.784849
Enthalpy at 298.15 K (Hartree): -400.783905
Free energy at 298.15 K (Hartree): -400.825113
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1703.632969226
Atomization energy at 298.15 K (kcal/mol): -1712.9470853131
Atomization enthalpy at 298.15 K (kcal/mol): -1721.837005316
Atomization free energy at 298.15 K (kcal/mol): -1594.485308784