Molecule SMILES: CC1CC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.41687, 1.37496, 1.06109
Dipole moment mu (Debye): 4.1971
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1207.9483
Zero-point vibrational energy (Hartree): 0.170957
Internal energy at 0 K (Hartree): -366.011641
Internal energy at 298.15 K (Hartree): -366.002763
Enthalpy at 298.15 K (Hartree): -366.001819
Free energy at 298.15 K (Hartree): -366.045297
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1977.030482909
Atomization energy at 298.15 K (kcal/mol): -1989.2355329591
Atomization enthalpy at 298.15 K (kcal/mol): -2000.497436982
Atomization free energy at 298.15 K (kcal/mol): -1842.1574635031