Molecule SMILES: N#CC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.15866, 0.93311, 0.80064
Dipole moment mu (Debye): 3.5762
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1345.8404
Zero-point vibrational energy (Hartree): 0.114271
Internal energy at 0 K (Hartree): -379.716866
Internal energy at 298.15 K (Hartree): -379.708908
Enthalpy at 298.15 K (Hartree): -379.707964
Free energy at 298.15 K (Hartree): -379.749948
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1644.137585918
Atomization energy at 298.15 K (kcal/mol): -1652.4765530191
Atomization enthalpy at 298.15 K (kcal/mol): -1660.773477017
Atomization free energy at 298.15 K (kcal/mol): -1542.0236738571