Molecule SMILES: CC1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.96305, 2.12121, 1.60252
Dipole moment mu (Debye): 3.3238
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 843.5682
Zero-point vibrational energy (Hartree): 0.131485
Internal energy at 0 K (Hartree): -342.750243
Internal energy at 298.15 K (Hartree): -342.742994
Enthalpy at 298.15 K (Hartree): -342.74205
Free energy at 298.15 K (Hartree): -342.781535
Heat capacity at 298.15 K (cal/mol K): 27.312
Atomization energy at 0 K (kcal/mol): -1568.587384845
Atomization energy at 298.15 K (kcal/mol): -1578.2591810621
Atomization enthalpy at 298.15 K (kcal/mol): -1587.149728574
Atomization free energy at 298.15 K (kcal/mol): -1461.106388307