Molecule SMILES: C#CC#CCN1CCC1
Rotational constants A, B, C (GHz): 5.89559, 0.6286, 0.58307
Dipole moment mu (Debye): 1.4906
Isotropic polarizability alpha (Bohr^3): 95.34
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1864.1253
Zero-point vibrational energy (Hartree): 0.146239
Internal energy at 0 K (Hartree): -364.727065
Internal energy at 298.15 K (Hartree): -364.717869
Enthalpy at 298.15 K (Hartree): -364.716925
Free energy at 298.15 K (Hartree): -364.762009
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1798.799101639
Atomization energy at 298.15 K (kcal/mol): -1809.0274983391
Atomization enthalpy at 298.15 K (kcal/mol): -1819.103410352
Atomization free energy at 298.15 K (kcal/mol): -1678.105275597