Molecule SMILES: CN1CC11COC1C#N
Rotational constants A, B, C (GHz): 2.41146, 1.41752, 1.13464
Dipole moment mu (Debye): 5.0918
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1130.0682
Zero-point vibrational energy (Hartree): 0.135069
Internal energy at 0 K (Hartree): -417.956256
Internal energy at 298.15 K (Hartree): -417.947667
Enthalpy at 298.15 K (Hartree): -417.946722
Free energy at 298.15 K (Hartree): -417.98987
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1657.338492751
Atomization energy at 298.15 K (kcal/mol): -1667.0579796521
Atomization enthalpy at 298.15 K (kcal/mol): -1676.540268151
Atomization free energy at 298.15 K (kcal/mol): -1541.931430034