Molecule SMILES: CC1C=CC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.94973, 1.16887, 1.03692
Dipole moment mu (Debye): 4.5984
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1182.6365
Zero-point vibrational energy (Hartree): 0.148763
Internal energy at 0 K (Hartree): -364.831377
Internal energy at 298.15 K (Hartree): -364.823373
Enthalpy at 298.15 K (Hartree): -364.822429
Free energy at 298.15 K (Hartree): -364.863699
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1864.255820447
Atomization energy at 298.15 K (kcal/mol): -1875.2322078751
Atomization enthalpy at 298.15 K (kcal/mol): -1885.308119888
Atomization free energy at 298.15 K (kcal/mol): -1741.9166658071