Molecule SMILES: C(CNC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.51138, 0.75627, 0.67818
Dipole moment mu (Debye): 5.3357
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1579.1566
Zero-point vibrational energy (Hartree): 0.110771
Internal energy at 0 K (Hartree): -453.987567
Internal energy at 298.15 K (Hartree): -453.97799
Enthalpy at 298.15 K (Hartree): -453.977045
Free energy at 298.15 K (Hartree): -454.023776
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1540.6531942011
Atomization energy at 298.15 K (kcal/mol): -1547.974969213
Atomization enthalpy at 298.15 K (kcal/mol): -1556.271265702
Atomization free energy at 298.15 K (kcal/mol): -1439.989455439