Molecule SMILES: CC(=O)NC(=O)CC#N
Rotational constants A, B, C (GHz): 5.3573, 0.75368, 0.6662
Dipole moment mu (Debye): 7.9977
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1587.2168
Zero-point vibrational energy (Hartree): 0.109923
Internal energy at 0 K (Hartree): -454.012623
Internal energy at 298.15 K (Hartree): -454.00281
Enthalpy at 298.15 K (Hartree): -454.001866
Free energy at 298.15 K (Hartree): -454.049585
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1556.3760597051
Atomization energy at 298.15 K (kcal/mol): -1563.5497425931
Atomization enthalpy at 298.15 K (kcal/mol): -1571.846666591
Atomization free energy at 298.15 K (kcal/mol): -1456.18483522