Molecule SMILES: C(C(=O)C#N)NC=O
Rotational constants A, B, C (GHz): 5.39899, 1.00549, 0.85206
Dipole moment mu (Debye): 2.2631
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.1074
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1208.7124
Zero-point vibrational energy (Hartree): 0.082054
Internal energy at 0 K (Hartree): -414.697124
Internal energy at 298.15 K (Hartree): -414.688873
Enthalpy at 298.15 K (Hartree): -414.687928
Free energy at 298.15 K (Hartree): -414.734645
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1262.588268576
Atomization energy at 298.15 K (kcal/mol): -1268.0758347811
Atomization enthalpy at 298.15 K (kcal/mol): -1274.593770764
Atomization free energy at 298.15 K (kcal/mol): -1185.245901799