Molecule SMILES: CN1CC2C(O)C12C#N
Rotational constants A, B, C (GHz): 2.27925, 1.5114, 1.29326
Dipole moment mu (Debye): 5.252
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1063.5418
Zero-point vibrational energy (Hartree): 0.135263
Internal energy at 0 K (Hartree): -417.963176
Internal energy at 298.15 K (Hartree): -417.954522
Enthalpy at 298.15 K (Hartree): -417.953578
Free energy at 298.15 K (Hartree): -417.996153
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1661.680855031
Atomization energy at 298.15 K (kcal/mol): -1671.359553847
Atomization enthalpy at 298.15 K (kcal/mol): -1680.842469855
Atomization free energy at 298.15 K (kcal/mol): -1545.874069081