Molecule SMILES: C#CC1C2C(CN12)C#C
Rotational constants A, B, C (GHz): 3.93166, 1.08295, 0.99882
Dipole moment mu (Debye): 1.266
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1199.7205
Zero-point vibrational energy (Hartree): 0.122591
Internal energy at 0 K (Hartree): -363.489587
Internal energy at 298.15 K (Hartree): -363.481357
Enthalpy at 298.15 K (Hartree): -363.480413
Free energy at 298.15 K (Hartree): -363.522335
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1650.122139251
Atomization energy at 298.15 K (kcal/mol): -1659.1796041571
Atomization enthalpy at 298.15 K (kcal/mol): -1668.06952416
Atomization free energy at 298.15 K (kcal/mol): -1541.4212652171