Molecule SMILES: CC1C(C#C)N1CC#C
Rotational constants A, B, C (GHz): 2.29615, 1.26612, 0.97634
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1267.313
Zero-point vibrational energy (Hartree): 0.143861
Internal energy at 0 K (Hartree): -364.707233
Internal energy at 298.15 K (Hartree): -364.697407
Enthalpy at 298.15 K (Hartree): -364.696463
Free energy at 298.15 K (Hartree): -364.74216
Heat capacity at 298.15 K (cal/mol K): 36.138
Atomization energy at 0 K (kcal/mol): -1786.354343151
Atomization energy at 298.15 K (kcal/mol): -1796.1874091811
Atomization enthalpy at 298.15 K (kcal/mol): -1806.263321194
Atomization free energy at 298.15 K (kcal/mol): -1665.6498494561