Molecule SMILES: CN1CC2(O)C(C#N)C12
Rotational constants A, B, C (GHz): 2.1, 1.72774, 1.15965
Dipole moment mu (Debye): 2.4991
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1081.6901
Zero-point vibrational energy (Hartree): 0.135027
Internal energy at 0 K (Hartree): -417.964231
Internal energy at 298.15 K (Hartree): -417.955583
Enthalpy at 298.15 K (Hartree): -417.954638
Free energy at 298.15 K (Hartree): -417.997224
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -1662.342877026
Atomization energy at 298.15 K (kcal/mol): -1672.025340896
Atomization enthalpy at 298.15 K (kcal/mol): -1681.507629395
Atomization free energy at 298.15 K (kcal/mol): -1546.54613122