Molecule SMILES: C#CC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 3.53656, 1.16879, 0.97944
Dipole moment mu (Debye): 3.9252
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1182.3257
Zero-point vibrational energy (Hartree): 0.124624
Internal energy at 0 K (Hartree): -363.540378
Internal energy at 298.15 K (Hartree): -363.532725
Enthalpy at 298.15 K (Hartree): -363.53178
Free energy at 298.15 K (Hartree): -363.572553
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1681.99394887
Atomization energy at 298.15 K (kcal/mol): -1691.4134864691
Atomization enthalpy at 298.15 K (kcal/mol): -1700.302778963
Atomization free energy at 298.15 K (kcal/mol): -1572.9335121791