Molecule SMILES: C(C#N)C(=O)NC=O
Rotational constants A, B, C (GHz): 7.59044, 1.00333, 0.89107
Dipole moment mu (Debye): 7.3031
Isotropic polarizability alpha (Bohr^3): 57.68
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1169.7893
Zero-point vibrational energy (Hartree): 0.082336
Internal energy at 0 K (Hartree): -414.712294
Internal energy at 298.15 K (Hartree): -414.704154
Enthalpy at 298.15 K (Hartree): -414.70321
Free energy at 298.15 K (Hartree): -414.746454
Heat capacity at 298.15 K (cal/mol K): 26.713
Atomization energy at 0 K (kcal/mol): -1272.107580106
Atomization energy at 298.15 K (kcal/mol): -1277.66479981
Atomization enthalpy at 298.15 K (kcal/mol): -1284.183363302
Atomization free energy at 298.15 K (kcal/mol): -1192.65615558