Molecule SMILES: OC1C(CNC1=O)C#N
Rotational constants A, B, C (GHz): 3.09993, 1.27257, 0.94681
Dipole moment mu (Debye): 4.2446
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1156.3031
Zero-point vibrational energy (Hartree): 0.113895
Internal energy at 0 K (Hartree): -453.997907
Internal energy at 298.15 K (Hartree): -453.989746
Enthalpy at 298.15 K (Hartree): -453.988802
Free energy at 298.15 K (Hartree): -454.030968
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1547.141637261
Atomization energy at 298.15 K (kcal/mol): -1555.3519650171
Atomization enthalpy at 298.15 K (kcal/mol): -1563.6488890151
Atomization free energy at 298.15 K (kcal/mol): -1444.502500167