Molecule SMILES: OC1CCCC1C#C
Rotational constants A, B, C (GHz): 2.51261, 2.11182, 1.50092
Dipole moment mu (Debye): 1.5092
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 914.5252
Zero-point vibrational energy (Hartree): 0.154118
Internal energy at 0 K (Hartree): -347.784916
Internal energy at 298.15 K (Hartree): -347.77675
Enthalpy at 298.15 K (Hartree): -347.775806
Free energy at 298.15 K (Hartree): -347.818116
Heat capacity at 298.15 K (cal/mol K): 30.671
Atomization energy at 0 K (kcal/mol): -1750.877494327
Atomization energy at 298.15 K (kcal/mol): -1761.751597788
Atomization enthalpy at 298.15 K (kcal/mol): -1771.82813731
Atomization free energy at 298.15 K (kcal/mol): -1631.583013355