Molecule SMILES: CC1C2C(C#N)C2C1C
Rotational constants A, B, C (GHz): 2.03525, 1.52293, 1.47159
Dipole moment mu (Debye): 4.1674
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1082.7817
Zero-point vibrational energy (Hartree): 0.171193
Internal energy at 0 K (Hartree): -366.004111
Internal energy at 298.15 K (Hartree): -365.995239
Enthalpy at 298.15 K (Hartree): -365.994294
Free energy at 298.15 K (Hartree): -366.037197
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1972.3053401391
Atomization energy at 298.15 K (kcal/mol): -1984.5141552431
Atomization enthalpy at 298.15 K (kcal/mol): -1995.775431757
Atomization free energy at 298.15 K (kcal/mol): -1837.0746406031