Molecule SMILES: CC(=O)N(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.22041, 1.18645, 0.87784
Dipole moment mu (Debye): 5.8437
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1244.9283
Zero-point vibrational energy (Hartree): 0.109777
Internal energy at 0 K (Hartree): -453.992156
Internal energy at 298.15 K (Hartree): -453.982394
Enthalpy at 298.15 K (Hartree): -453.98145
Free energy at 298.15 K (Hartree): -454.02967
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1543.5328330021
Atomization energy at 298.15 K (kcal/mol): -1550.738518849
Atomization enthalpy at 298.15 K (kcal/mol): -1559.035442847
Atomization free energy at 298.15 K (kcal/mol): -1443.687993485