Molecule SMILES: C#CCN1CCC1C#C
Rotational constants A, B, C (GHz): 3.10309, 0.99477, 0.80696
Dipole moment mu (Debye): 1.0909
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1412.6253
Zero-point vibrational energy (Hartree): 0.145088
Internal energy at 0 K (Hartree): -364.71101
Internal energy at 298.15 K (Hartree): -364.701733
Enthalpy at 298.15 K (Hartree): -364.700788
Free energy at 298.15 K (Hartree): -364.745458
Heat capacity at 298.15 K (cal/mol K): 34.377
Atomization energy at 0 K (kcal/mol): -1788.724444644
Atomization energy at 298.15 K (kcal/mol): -1798.902013115
Atomization enthalpy at 298.15 K (kcal/mol): -1808.977297619
Atomization free energy at 298.15 K (kcal/mol): -1667.719374138