Molecule SMILES: C#CC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.7381, 1.70789, 1.29669
Dipole moment mu (Debye): 5.8011
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1042.2939
Zero-point vibrational energy (Hartree): 0.088043
Internal energy at 0 K (Hartree): -378.441807
Internal energy at 298.15 K (Hartree): -378.433393
Enthalpy at 298.15 K (Hartree): -378.432449
Free energy at 298.15 K (Hartree): -378.475269
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1471.878207801
Atomization energy at 298.15 K (kcal/mol): -1478.1539253101
Atomization enthalpy at 298.15 K (kcal/mol): -1485.264857298
Atomization free energy at 298.15 K (kcal/mol): -1383.3737109321