Molecule SMILES: c1c(con1)C(=O)N
Rotational constants A, B, C (GHz): 5.24777, 1.54117, 1.1982
Dipole moment mu (Debye): 4.2061
Isotropic polarizability alpha (Bohr^3): 56.83
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 905.361
Zero-point vibrational energy (Hartree): 0.085041
Internal energy at 0 K (Hartree): -414.682896
Internal energy at 298.15 K (Hartree): -414.676145
Enthalpy at 298.15 K (Hartree): -414.675201
Free energy at 298.15 K (Hartree): -414.714405
Heat capacity at 298.15 K (cal/mol K): 24.337
Atomization energy at 0 K (kcal/mol): -1253.6600705241
Atomization energy at 298.15 K (kcal/mol): -1260.088900229
Atomization enthalpy at 298.15 K (kcal/mol): -1266.607463721
Atomization free energy at 298.15 K (kcal/mol): -1172.545119639