Molecule SMILES: C(CC(=O)NC=O)C#N
Rotational constants A, B, C (GHz): 7.24779, 0.6188, 0.57413
Dipole moment mu (Debye): 3.9753
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1774.3858
Zero-point vibrational energy (Hartree): 0.111049
Internal energy at 0 K (Hartree): -454.009792
Internal energy at 298.15 K (Hartree): -454.000312
Enthalpy at 298.15 K (Hartree): -453.999368
Free energy at 298.15 K (Hartree): -454.046294
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1554.5995817261
Atomization energy at 298.15 K (kcal/mol): -1561.982225111
Atomization enthalpy at 298.15 K (kcal/mol): -1570.279149109
Atomization free energy at 298.15 K (kcal/mol): -1454.119703101