Molecule SMILES: CC1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.17342, 1.98616, 1.56355
Dipole moment mu (Debye): 2.4673
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 852.0492
Zero-point vibrational energy (Hartree): 0.131243
Internal energy at 0 K (Hartree): -342.753627
Internal energy at 298.15 K (Hartree): -342.74628
Enthalpy at 298.15 K (Hartree): -342.745335
Free energy at 298.15 K (Hartree): -342.785168
Heat capacity at 298.15 K (cal/mol K): 27.466
Atomization energy at 0 K (kcal/mol): -1570.710875301
Atomization energy at 298.15 K (kcal/mol): -1580.3211756361
Atomization enthalpy at 298.15 K (kcal/mol): -1589.211095639
Atomization free energy at 298.15 K (kcal/mol): -1463.386128504