Molecule SMILES: CC1C(C#N)C11CCC1
Rotational constants A, B, C (GHz): 2.37447, 1.33942, 1.10279
Dipole moment mu (Debye): 4.2504
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1206.8882
Zero-point vibrational energy (Hartree): 0.170817
Internal energy at 0 K (Hartree): -366.013068
Internal energy at 298.15 K (Hartree): -366.003975
Enthalpy at 298.15 K (Hartree): -366.003031
Free energy at 298.15 K (Hartree): -366.047137
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1977.925938252
Atomization energy at 298.15 K (kcal/mol): -1989.9960738671
Atomization enthalpy at 298.15 K (kcal/mol): -2001.25797789
Atomization free energy at 298.15 K (kcal/mol): -1843.3120800631