Molecule SMILES: c1conc1C(=O)N
Rotational constants A, B, C (GHz): 5.23991, 1.61822, 1.23639
Dipole moment mu (Debye): 1.2519
Isotropic polarizability alpha (Bohr^3): 56.69
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 883.5053
Zero-point vibrational energy (Hartree): 0.084959
Internal energy at 0 K (Hartree): -414.687636
Internal energy at 298.15 K (Hartree): -414.680819
Enthalpy at 298.15 K (Hartree): -414.679875
Free energy at 298.15 K (Hartree): -414.719067
Heat capacity at 298.15 K (cal/mol K): 24.486
Atomization energy at 0 K (kcal/mol): -1256.634463184
Atomization energy at 298.15 K (kcal/mol): -1263.021877295
Atomization enthalpy at 298.15 K (kcal/mol): -1269.540440787
Atomization free energy at 298.15 K (kcal/mol): -1175.470566597