Molecule SMILES: CN1CC=C(C1=O)C#N
Rotational constants A, B, C (GHz): 3.48949, 1.26472, 0.93922
Dipole moment mu (Debye): 7.0974
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1182.2254
Zero-point vibrational energy (Hartree): 0.113345
Internal energy at 0 K (Hartree): -416.870547
Internal energy at 298.15 K (Hartree): -416.862266
Enthalpy at 298.15 K (Hartree): -416.861322
Free energy at 298.15 K (Hartree): -416.903726
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1603.897943784
Atomization energy at 298.15 K (kcal/mol): -1612.033597969
Atomization enthalpy at 298.15 K (kcal/mol): -1620.330521967
Atomization free energy at 298.15 K (kcal/mol): -1501.588876424