Molecule SMILES: CN1C(=O)CC=C1C#N
Rotational constants A, B, C (GHz): 3.213, 1.35758, 0.96584
Dipole moment mu (Debye): 1.8047
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1138.7272
Zero-point vibrational energy (Hartree): 0.112687
Internal energy at 0 K (Hartree): -416.869188
Internal energy at 298.15 K (Hartree): -416.860829
Enthalpy at 298.15 K (Hartree): -416.859885
Free energy at 298.15 K (Hartree): -416.90244
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1603.045159053
Atomization energy at 298.15 K (kcal/mol): -1611.131867536
Atomization enthalpy at 298.15 K (kcal/mol): -1619.428791534
Atomization free energy at 298.15 K (kcal/mol): -1500.78189985