Molecule SMILES: CCOCC#CCCO
Rotational constants A, B, C (GHz): 5.44273, 0.41635, 0.39944
Dipole moment mu (Debye): 1.6273
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 2740.0427
Zero-point vibrational energy (Hartree): 0.179174
Internal energy at 0 K (Hartree): -424.183675
Internal energy at 298.15 K (Hartree): -424.172158
Enthalpy at 298.15 K (Hartree): -424.171214
Free energy at 298.15 K (Hartree): -424.22322
Heat capacity at 298.15 K (cal/mol K): 38.497
Atomization energy at 0 K (kcal/mol): -1960.2358320331
Atomization energy at 298.15 K (kcal/mol): -1971.6728110671
Atomization enthalpy at 298.15 K (kcal/mol): -1983.527711095
Atomization free energy at 298.15 K (kcal/mol): -1822.1687918171