Molecule SMILES: CN1CC1(C)C#CC#N
Rotational constants A, B, C (GHz): 4.22383, 0.72171, 0.68829
Dipole moment mu (Debye): 6.2147
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1648.9726
Zero-point vibrational energy (Hartree): 0.134077
Internal energy at 0 K (Hartree): -380.828787
Internal energy at 298.15 K (Hartree): -380.819236
Enthalpy at 298.15 K (Hartree): -380.818291
Free energy at 298.15 K (Hartree): -380.863493
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1714.026400793
Atomization energy at 298.15 K (kcal/mol): -1723.1428515451
Atomization enthalpy at 298.15 K (kcal/mol): -1732.625140044
Atomization free energy at 298.15 K (kcal/mol): -1599.560601576