Molecule SMILES: CC12NC(C#N)C1C2O
Rotational constants A, B, C (GHz): 3.18005, 1.30327, 1.10342
Dipole moment mu (Debye): 5.9924
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1120.6706
Zero-point vibrational energy (Hartree): 0.13579
Internal energy at 0 K (Hartree): -417.9683
Internal energy at 298.15 K (Hartree): -417.959839
Enthalpy at 298.15 K (Hartree): -417.958895
Free energy at 298.15 K (Hartree): -418.001151
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1664.896211147
Atomization energy at 298.15 K (kcal/mol): -1674.6960192
Atomization enthalpy at 298.15 K (kcal/mol): -1684.178935208
Atomization free energy at 298.15 K (kcal/mol): -1549.010359063