Molecule SMILES: CC1=CC2CC1C2C#N
Rotational constants A, B, C (GHz): 3.98748, 1.1336, 1.05753
Dipole moment mu (Debye): 4.3115
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1183.8361
Zero-point vibrational energy (Hartree): 0.148869
Internal energy at 0 K (Hartree): -364.803073
Internal energy at 298.15 K (Hartree): -364.795285
Enthalpy at 298.15 K (Hartree): -364.794341
Free energy at 298.15 K (Hartree): -364.835239
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1846.494805711
Atomization energy at 298.15 K (kcal/mol): -1857.6067350831
Atomization enthalpy at 298.15 K (kcal/mol): -1867.682647096
Atomization free energy at 298.15 K (kcal/mol): -1724.0577596671