Molecule SMILES: C#CC1(CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.24079, 1.78282, 1.21647
Dipole moment mu (Debye): 4.9161
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1024.8211
Zero-point vibrational energy (Hartree): 0.111642
Internal energy at 0 K (Hartree): -379.589052
Internal energy at 298.15 K (Hartree): -379.581084
Enthalpy at 298.15 K (Hartree): -379.58014
Free energy at 298.15 K (Hartree): -379.621415
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1563.933150592
Atomization energy at 298.15 K (kcal/mol): -1572.2658426031
Atomization enthalpy at 298.15 K (kcal/mol): -1580.562766601
Atomization free energy at 298.15 K (kcal/mol): -1461.3680595601