Molecule SMILES: C#CC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 3.56672, 1.16678, 0.97468
Dipole moment mu (Debye): 2.826
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1170.5401
Zero-point vibrational energy (Hartree): 0.112871
Internal energy at 0 K (Hartree): -379.56975
Internal energy at 298.15 K (Hartree): -379.562136
Enthalpy at 298.15 K (Hartree): -379.561192
Free energy at 298.15 K (Hartree): -379.601971
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1551.820971874
Atomization energy at 298.15 K (kcal/mol): -1560.3758020711
Atomization enthalpy at 298.15 K (kcal/mol): -1568.672726069
Atomization free energy at 298.15 K (kcal/mol): -1449.166774564