Molecule SMILES: CC1(C)C2CN1C2C#N
Rotational constants A, B, C (GHz): 2.96241, 1.48064, 1.1298
Dipole moment mu (Debye): 4.3572
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1106.9856
Zero-point vibrational energy (Hartree): 0.159093
Internal energy at 0 K (Hartree): -381.994538
Internal energy at 298.15 K (Hartree): -381.985909
Enthalpy at 298.15 K (Hartree): -381.984965
Free energy at 298.15 K (Hartree): -382.027799
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1817.694025138
Atomization energy at 298.15 K (kcal/mol): -1829.1661446761
Atomization enthalpy at 298.15 K (kcal/mol): -1839.835052694
Atomization free energy at 298.15 K (kcal/mol): -1688.9505136441