Molecule SMILES: CC1C2CC1(CC#N)C2
Rotational constants A, B, C (GHz): 3.2048, 1.12036, 0.98752
Dipole moment mu (Debye): 4.09
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2981
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1265.2184
Zero-point vibrational energy (Hartree): 0.17152
Internal energy at 0 K (Hartree): -365.98587
Internal energy at 298.15 K (Hartree): -365.977289
Enthalpy at 298.15 K (Hartree): -365.976345
Free energy at 298.15 K (Hartree): -366.019459
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1960.85894847
Atomization energy at 298.15 K (kcal/mol): -1973.2503686931
Atomization enthalpy at 298.15 K (kcal/mol): -1984.512272716
Atomization free energy at 298.15 K (kcal/mol): -1825.9438859611