Molecule SMILES: CC1N(C)C1(C=O)C#N
Rotational constants A, B, C (GHz): 2.21919, 1.36678, 1.22278
Dipole moment mu (Debye): 3.4294
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1127.5329
Zero-point vibrational energy (Hartree): 0.1331
Internal energy at 0 K (Hartree): -417.996277
Internal energy at 298.15 K (Hartree): -417.986718
Enthalpy at 298.15 K (Hartree): -417.985774
Free energy at 298.15 K (Hartree): -418.03029
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1682.4520304401
Atomization energy at 298.15 K (kcal/mol): -1691.5628336111
Atomization enthalpy at 298.15 K (kcal/mol): -1701.045749619
Atomization free energy at 298.15 K (kcal/mol): -1567.295343814