Molecule SMILES: CC1(C#N)C2CC1CC2
Rotational constants A, B, C (GHz): 2.42797, 1.80219, 1.34315
Dipole moment mu (Debye): 3.9596
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.295
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1028.7756
Zero-point vibrational energy (Hartree): 0.173327
Internal energy at 0 K (Hartree): -366.025219
Internal energy at 298.15 K (Hartree): -366.01731
Enthalpy at 298.15 K (Hartree): -366.016366
Free energy at 298.15 K (Hartree): -366.057168
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1985.550800111
Atomization energy at 298.15 K (kcal/mol): -1998.3639063821
Atomization enthalpy at 298.15 K (kcal/mol): -2009.625810405
Atomization free energy at 298.15 K (kcal/mol): -1849.606622842