Molecule SMILES: C#CC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.87062, 1.58229, 1.37674
Dipole moment mu (Debye): 1.8462
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 938.5939
Zero-point vibrational energy (Hartree): 0.125161
Internal energy at 0 K (Hartree): -363.490787
Internal energy at 298.15 K (Hartree): -363.484228
Enthalpy at 298.15 K (Hartree): -363.483284
Free energy at 298.15 K (Hartree): -363.521483
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1650.8751500511
Atomization energy at 298.15 K (kcal/mol): -1660.9811824961
Atomization enthalpy at 298.15 K (kcal/mol): -1669.871102499
Atomization free energy at 298.15 K (kcal/mol): -1540.8866275491