Molecule SMILES: C#CC12C3C4C(CC14)N23
Rotational constants A, B, C (GHz): 3.91376, 1.54094, 1.39274
Dipole moment mu (Debye): 2.0595
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 945.6288
Zero-point vibrational energy (Hartree): 0.124942
Internal energy at 0 K (Hartree): -363.488661
Internal energy at 298.15 K (Hartree): -363.482085
Enthalpy at 298.15 K (Hartree): -363.481141
Free energy at 298.15 K (Hartree): -363.519378
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1649.541065917
Atomization energy at 298.15 K (kcal/mol): -1659.6364307091
Atomization enthalpy at 298.15 K (kcal/mol): -1668.526350712
Atomization free energy at 298.15 K (kcal/mol): -1539.5657211041