Molecule SMILES: CC#CC12CN3CC1C23
Rotational constants A, B, C (GHz): 5.43337, 0.88859, 0.84528
Dipole moment mu (Debye): 1.7983
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1421.2636
Zero-point vibrational energy (Hartree): 0.147815
Internal energy at 0 K (Hartree): -364.712203
Internal energy at 298.15 K (Hartree): -364.703965
Enthalpy at 298.15 K (Hartree): -364.70302
Free energy at 298.15 K (Hartree): -364.746623
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1789.473062881
Atomization energy at 298.15 K (kcal/mol): -1800.302613203
Atomization enthalpy at 298.15 K (kcal/mol): -1810.377897707
Atomization free energy at 298.15 K (kcal/mol): -1668.4504221231