Molecule SMILES: CC1(CC#N)CC2CN12
Rotational constants A, B, C (GHz): 3.76307, 1.10969, 1.03925
Dipole moment mu (Debye): 3.5415
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1200.6186
Zero-point vibrational energy (Hartree): 0.15923
Internal energy at 0 K (Hartree): -382.045748
Internal energy at 298.15 K (Hartree): -382.037186
Enthalpy at 298.15 K (Hartree): -382.036241
Free energy at 298.15 K (Hartree): -382.078876
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1849.828761028
Atomization energy at 298.15 K (kcal/mol): -1861.3429236691
Atomization enthalpy at 298.15 K (kcal/mol): -1872.011204178
Atomization free energy at 298.15 K (kcal/mol): -1721.001790837