Molecule SMILES: CC(C#CC#N)N1CC1
Rotational constants A, B, C (GHz): 3.6612, 0.75931, 0.64857
Dipole moment mu (Debye): 5.5216
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1666.1211
Zero-point vibrational energy (Hartree): 0.134933
Internal energy at 0 K (Hartree): -380.825185
Internal energy at 298.15 K (Hartree): -380.815974
Enthalpy at 298.15 K (Hartree): -380.815029
Free energy at 298.15 K (Hartree): -380.859904
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1711.766113375
Atomization energy at 298.15 K (kcal/mol): -1721.095917187
Atomization enthalpy at 298.15 K (kcal/mol): -1730.578205686
Atomization free energy at 298.15 K (kcal/mol): -1597.308471775