Molecule SMILES: C#CCN1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.14961, 0.76535, 0.71901
Dipole moment mu (Debye): 0.5414
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1558.8299
Zero-point vibrational energy (Hartree): 0.145268
Internal energy at 0 K (Hartree): -364.711145
Internal energy at 298.15 K (Hartree): -364.701908
Enthalpy at 298.15 K (Hartree): -364.700964
Free energy at 298.15 K (Hartree): -364.745605
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1788.809158359
Atomization energy at 298.15 K (kcal/mol): -1799.0118271901
Atomization enthalpy at 298.15 K (kcal/mol): -1809.087739203
Atomization free energy at 298.15 K (kcal/mol): -1667.811617961