Molecule SMILES: C1C(=CC(=O)CN1)C#N
Rotational constants A, B, C (GHz): 3.17083, 1.18761, 0.88721
Dipole moment mu (Debye): 2.5856
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.099
HOMO-LUMO gap (Hartree): 0.141
Electronic spatial extent r2 (Bohr^2): 1220.9534
Zero-point vibrational energy (Hartree): 0.11445
Internal energy at 0 K (Hartree): -416.841264
Internal energy at 298.15 K (Hartree): -416.833469
Enthalpy at 298.15 K (Hartree): -416.832525
Free energy at 298.15 K (Hartree): -416.874011
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1585.5225977371
Atomization energy at 298.15 K (kcal/mol): -1593.9632212961
Atomization enthalpy at 298.15 K (kcal/mol): -1602.260145294
Atomization free energy at 298.15 K (kcal/mol): -1482.942446489