Molecule SMILES: C#CC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 2.57621, 1.04453, 0.81299
Dipole moment mu (Debye): 4.9342
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1405.4016
Zero-point vibrational energy (Hartree): 0.134364
Internal energy at 0 K (Hartree): -380.806996
Internal energy at 298.15 K (Hartree): -380.797776
Enthalpy at 298.15 K (Hartree): -380.796832
Free energy at 298.15 K (Hartree): -380.841774
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1700.3523521741
Atomization energy at 298.15 K (kcal/mol): -1709.6765084051
Atomization enthalpy at 298.15 K (kcal/mol): -1719.159424413
Atomization free energy at 298.15 K (kcal/mol): -1585.931733605