Molecule SMILES: c1cnoc1C(=O)N
Rotational constants A, B, C (GHz): 5.26323, 1.64022, 1.25052
Dipole moment mu (Debye): 0.855
Isotropic polarizability alpha (Bohr^3): 58.13
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 876.8342
Zero-point vibrational energy (Hartree): 0.084852
Internal energy at 0 K (Hartree): -414.687288
Internal energy at 298.15 K (Hartree): -414.68043
Enthalpy at 298.15 K (Hartree): -414.679486
Free energy at 298.15 K (Hartree): -414.718712
Heat capacity at 298.15 K (cal/mol K): 24.519
Atomization energy at 0 K (kcal/mol): -1256.4160900521
Atomization energy at 298.15 K (kcal/mol): -1262.777776294
Atomization enthalpy at 298.15 K (kcal/mol): -1269.296339786
Atomization free energy at 298.15 K (kcal/mol): -1175.247800902