Molecule SMILES: C1C(=CNC1=O)CC#N
Rotational constants A, B, C (GHz): 3.9917, 0.93129, 0.81695
Dipole moment mu (Debye): 4.9448
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1338.7788
Zero-point vibrational energy (Hartree): 0.113205
Internal energy at 0 K (Hartree): -416.869989
Internal energy at 298.15 K (Hartree): -416.861812
Enthalpy at 298.15 K (Hartree): -416.860868
Free energy at 298.15 K (Hartree): -416.903619
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1603.547793762
Atomization energy at 298.15 K (kcal/mol): -1611.748708883
Atomization enthalpy at 298.15 K (kcal/mol): -1620.045632881
Atomization free energy at 298.15 K (kcal/mol): -1501.521732961