Molecule SMILES: C1CC1(C#CC#N)C#N
Rotational constants A, B, C (GHz): 3.39857, 0.83229, 0.70534
Dipole moment mu (Debye): 5.3068
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1499.3391
Zero-point vibrational energy (Hartree): 0.088926
Internal energy at 0 K (Hartree): -378.454284
Internal energy at 298.15 K (Hartree): -378.445913
Enthalpy at 298.15 K (Hartree): -378.444969
Free energy at 298.15 K (Hartree): -378.488011
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1479.707637594
Atomization energy at 298.15 K (kcal/mol): -1486.0103379901
Atomization enthalpy at 298.15 K (kcal/mol): -1493.121269978
Atomization free energy at 298.15 K (kcal/mol): -1391.36943061