Molecule SMILES: CC1C2CCN1C2C#N
Rotational constants A, B, C (GHz): 2.97605, 1.37858, 1.1858
Dipole moment mu (Debye): 4.716
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1105.8661
Zero-point vibrational energy (Hartree): 0.161864
Internal energy at 0 K (Hartree): -382.051655
Internal energy at 298.15 K (Hartree): -382.043932
Enthalpy at 298.15 K (Hartree): -382.042988
Free energy at 298.15 K (Hartree): -382.083617
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1853.535456691
Atomization energy at 298.15 K (kcal/mol): -1865.576099383
Atomization enthalpy at 298.15 K (kcal/mol): -1876.245007401
Atomization free energy at 298.15 K (kcal/mol): -1723.9768110061