Molecule SMILES: CC1CC2C(CC#N)C12
Rotational constants A, B, C (GHz): 2.65692, 1.2431, 1.01116
Dipole moment mu (Debye): 4.1821
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1237.2636
Zero-point vibrational energy (Hartree): 0.171461
Internal energy at 0 K (Hartree): -365.999911
Internal energy at 298.15 K (Hartree): -365.991125
Enthalpy at 298.15 K (Hartree): -365.990181
Free energy at 298.15 K (Hartree): -366.03375
Heat capacity at 298.15 K (cal/mol K): 33.166
Atomization energy at 0 K (kcal/mol): -1969.6698023391
Atomization energy at 298.15 K (kcal/mol): -1981.9325832171
Atomization enthalpy at 298.15 K (kcal/mol): -1993.19448724
Atomization free energy at 298.15 K (kcal/mol): -1834.9116170801