Molecule SMILES: C#CC#CCC1COC1
Rotational constants A, B, C (GHz): 5.93292, 0.60953, 0.57145
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1863.3405
Zero-point vibrational energy (Hartree): 0.134355
Internal energy at 0 K (Hartree): -384.611688
Internal energy at 298.15 K (Hartree): -384.602491
Enthalpy at 298.15 K (Hartree): -384.601547
Free energy at 298.15 K (Hartree): -384.647147
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1738.6699342411
Atomization energy at 298.15 K (kcal/mol): -1748.0091506881
Atomization enthalpy at 298.15 K (kcal/mol): -1757.492066696
Atomization free energy at 298.15 K (kcal/mol): -1625.0368394671