Molecule SMILES: CNC(CC(N)=O)C#N
Rotational constants A, B, C (GHz): 2.63216, 1.02299, 0.76544
Dipole moment mu (Debye): 4.7026
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1449.6426
Zero-point vibrational energy (Hartree): 0.146778
Internal energy at 0 K (Hartree): -435.304155
Internal energy at 298.15 K (Hartree): -435.293894
Enthalpy at 298.15 K (Hartree): -435.29295
Free energy at 298.15 K (Hartree): -435.340361
Heat capacity at 298.15 K (cal/mol K): 35.756
Atomization energy at 0 K (kcal/mol): -1726.701455084
Atomization energy at 298.15 K (kcal/mol): -1736.2596721721
Atomization enthalpy at 298.15 K (kcal/mol): -1746.335584185
Atomization free energy at 298.15 K (kcal/mol): -1605.92730789