Molecule SMILES: CC1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 5.72329, 1.38871, 1.26461
Dipole moment mu (Debye): 4.8118
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 971.1716
Zero-point vibrational energy (Hartree): 0.131028
Internal energy at 0 K (Hartree): -342.756108
Internal energy at 298.15 K (Hartree): -342.74872
Enthalpy at 298.15 K (Hartree): -342.747775
Free energy at 298.15 K (Hartree): -342.787545
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1572.26772513
Atomization energy at 298.15 K (kcal/mol): -1581.8522975961
Atomization enthalpy at 298.15 K (kcal/mol): -1590.742217599
Atomization free energy at 298.15 K (kcal/mol): -1464.8777173971