Molecule SMILES: CC1C2CC1C(=C2)C#N
Rotational constants A, B, C (GHz): 3.84775, 1.11573, 1.03568
Dipole moment mu (Debye): 4.8634
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1204.2327
Zero-point vibrational energy (Hartree): 0.149429
Internal energy at 0 K (Hartree): -364.803918
Internal energy at 298.15 K (Hartree): -364.796273
Enthalpy at 298.15 K (Hartree): -364.795329
Free energy at 298.15 K (Hartree): -364.835959
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1847.0250508161
Atomization energy at 298.15 K (kcal/mol): -1858.2267139751
Atomization enthalpy at 298.15 K (kcal/mol): -1868.302625988
Atomization free energy at 298.15 K (kcal/mol): -1724.5095661471