Molecule SMILES: CN1C(C#N)C(O)C1=O
Rotational constants A, B, C (GHz): 2.13726, 1.62715, 1.05865
Dipole moment mu (Debye): 3.2099
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1109.4772
Zero-point vibrational energy (Hartree): 0.111609
Internal energy at 0 K (Hartree): -453.966435
Internal energy at 298.15 K (Hartree): -453.957358
Enthalpy at 298.15 K (Hartree): -453.956414
Free energy at 298.15 K (Hartree): -454.000796
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1527.392674013
Atomization energy at 298.15 K (kcal/mol): -1535.028203525
Atomization enthalpy at 298.15 K (kcal/mol): -1543.325127523
Atomization free energy at 298.15 K (kcal/mol): -1425.569298619