Molecule SMILES: CC1(CC2CN12)C#N
Rotational constants A, B, C (GHz): 3.77172, 1.79155, 1.57877
Dipole moment mu (Debye): 4.8393
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 856.5857
Zero-point vibrational energy (Hartree): 0.130623
Internal energy at 0 K (Hartree): -342.750389
Internal energy at 298.15 K (Hartree): -342.743028
Enthalpy at 298.15 K (Hartree): -342.742083
Free energy at 298.15 K (Hartree): -342.781642
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1568.679001159
Atomization energy at 298.15 K (kcal/mol): -1578.280516368
Atomization enthalpy at 298.15 K (kcal/mol): -1587.170436371
Atomization free energy at 298.15 K (kcal/mol): -1461.17353177