Molecule SMILES: CC1CC(C)C1C#N
Rotational constants A, B, C (GHz): 2.45703, 2.06981, 1.31821
Dipole moment mu (Debye): 3.9882
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 993.5547
Zero-point vibrational energy (Hartree): 0.165454
Internal energy at 0 K (Hartree): -327.945839
Internal energy at 298.15 K (Hartree): -327.937329
Enthalpy at 298.15 K (Hartree): -327.936385
Free energy at 298.15 K (Hartree): -327.978612
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1839.587186639
Atomization energy at 298.15 K (kcal/mol): -1851.133979748
Atomization enthalpy at 298.15 K (kcal/mol): -1861.803515275
Atomization free energy at 298.15 K (kcal/mol): -1713.2871951911