Molecule SMILES: CCOCCC#CC
Rotational constants A, B, C (GHz): 11.56265, 0.56282, 0.54583
Dipole moment mu (Debye): 1.0567
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 2065.1769
Zero-point vibrational energy (Hartree): 0.174018
Internal energy at 0 K (Hartree): -348.980945
Internal energy at 298.15 K (Hartree): -348.97031
Enthalpy at 298.15 K (Hartree): -348.969366
Free energy at 298.15 K (Hartree): -349.019427
Heat capacity at 298.15 K (cal/mol K): 35.039
Atomization energy at 0 K (kcal/mol): -1873.5448361741
Atomization energy at 298.15 K (kcal/mol): -1884.646725402
Atomization enthalpy at 298.15 K (kcal/mol): -1895.909256934
Atomization free energy at 298.15 K (kcal/mol): -1744.193895968