Molecule SMILES: C#CC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.53848, 1.32615, 1.03499
Dipole moment mu (Debye): 4.6081
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1128.7257
Zero-point vibrational energy (Hartree): 0.087669
Internal energy at 0 K (Hartree): -378.440577
Internal energy at 298.15 K (Hartree): -378.432089
Enthalpy at 298.15 K (Hartree): -378.431145
Free energy at 298.15 K (Hartree): -378.473883
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1471.1063717311
Atomization energy at 298.15 K (kcal/mol): -1477.3356535741
Atomization enthalpy at 298.15 K (kcal/mol): -1484.446585562
Atomization free energy at 298.15 K (kcal/mol): -1382.5039834581