Molecule SMILES: CC1C2C=CC1C2C#N
Rotational constants A, B, C (GHz): 3.0202, 1.39282, 1.17431
Dipole moment mu (Debye): 4.0283
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1091.9429
Zero-point vibrational energy (Hartree): 0.148969
Internal energy at 0 K (Hartree): -364.796847
Internal energy at 298.15 K (Hartree): -364.789216
Enthalpy at 298.15 K (Hartree): -364.788272
Free energy at 298.15 K (Hartree): -364.828681
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1842.5879346771
Atomization energy at 298.15 K (kcal/mol): -1853.7983829621
Atomization enthalpy at 298.15 K (kcal/mol): -1863.874294975
Atomization free energy at 298.15 K (kcal/mol): -1719.9425556451