Molecule SMILES: C(CC(=O)C(=O)N)C#N
Rotational constants A, B, C (GHz): 4.38177, 0.74164, 0.63919
Dipole moment mu (Debye): 5.3135
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1615.5771
Zero-point vibrational energy (Hartree): 0.110959
Internal energy at 0 K (Hartree): -454.012423
Internal energy at 298.15 K (Hartree): -454.002892
Enthalpy at 298.15 K (Hartree): -454.001948
Free energy at 298.15 K (Hartree): -454.048313
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1556.2505579051
Atomization energy at 298.15 K (kcal/mol): -1563.601198331
Atomization enthalpy at 298.15 K (kcal/mol): -1571.898122329
Atomization free energy at 298.15 K (kcal/mol): -1455.386643772