Molecule SMILES: C#CC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 4.05885, 1.44926, 1.36346
Dipole moment mu (Debye): 1.177
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 964.7252
Zero-point vibrational energy (Hartree): 0.125373
Internal energy at 0 K (Hartree): -363.521517
Internal energy at 298.15 K (Hartree): -363.514888
Enthalpy at 298.15 K (Hartree): -363.513944
Free energy at 298.15 K (Hartree): -363.552289
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1670.1585016211
Atomization energy at 298.15 K (kcal/mol): -1680.2206084361
Atomization enthalpy at 298.15 K (kcal/mol): -1689.110528439
Atomization free energy at 298.15 K (kcal/mol): -1560.217669803