Molecule SMILES: CC1=CC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.86837, 1.18032, 1.05619
Dipole moment mu (Debye): 4.7278
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1175.0355
Zero-point vibrational energy (Hartree): 0.148718
Internal energy at 0 K (Hartree): -364.805993
Internal energy at 298.15 K (Hartree): -364.798162
Enthalpy at 298.15 K (Hartree): -364.797218
Free energy at 298.15 K (Hartree): -364.838129
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1848.3271319911
Atomization energy at 298.15 K (kcal/mol): -1859.4120784761
Atomization enthalpy at 298.15 K (kcal/mol): -1869.487990489
Atomization free energy at 298.15 K (kcal/mol): -1725.8712606771