Molecule SMILES: CC1(C)C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.81098, 1.30481, 1.10715
Dipole moment mu (Debye): 4.181
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1179.8235
Zero-point vibrational energy (Hartree): 0.170652
Internal energy at 0 K (Hartree): -366.006315
Internal energy at 298.15 K (Hartree): -365.997395
Enthalpy at 298.15 K (Hartree): -365.996451
Free energy at 298.15 K (Hartree): -366.039515
Heat capacity at 298.15 K (cal/mol K): 34.195
Atomization energy at 0 K (kcal/mol): -1973.688369975
Atomization energy at 298.15 K (kcal/mol): -1985.8670646471
Atomization enthalpy at 298.15 K (kcal/mol): -1997.12896867
Atomization free energy at 298.15 K (kcal/mol): -1838.5292064651