Molecule SMILES: C(CC(=O)N)C(=O)C#N
Rotational constants A, B, C (GHz): 4.31202, 0.7058, 0.62772
Dipole moment mu (Debye): 5.4718
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1657.8818
Zero-point vibrational energy (Hartree): 0.110163
Internal energy at 0 K (Hartree): -454.002141
Internal energy at 298.15 K (Hartree): -453.992294
Enthalpy at 298.15 K (Hartree): -453.99135
Free energy at 298.15 K (Hartree): -454.038956
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1549.798510367
Atomization energy at 298.15 K (kcal/mol): -1556.9508579491
Atomization enthalpy at 298.15 K (kcal/mol): -1565.247781947
Atomization free energy at 298.15 K (kcal/mol): -1449.515042059