Molecule SMILES: CC1(C)C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.21081, 1.52673, 1.33325
Dipole moment mu (Debye): 4.2304
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2972
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1099.9711
Zero-point vibrational energy (Hartree): 0.171146
Internal energy at 0 K (Hartree): -365.982742
Internal energy at 298.15 K (Hartree): -365.973996
Enthalpy at 298.15 K (Hartree): -365.973052
Free energy at 298.15 K (Hartree): -366.015915
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1958.896100318
Atomization energy at 298.15 K (kcal/mol): -1971.1839815561
Atomization enthalpy at 298.15 K (kcal/mol): -1982.445885579
Atomization free energy at 298.15 K (kcal/mol): -1823.7199940651