Molecule SMILES: CCOCC(C#C)C#C
Rotational constants A, B, C (GHz): 2.77995, 0.83629, 0.67018
Dipole moment mu (Debye): 1.3163
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1688.0233
Zero-point vibrational energy (Hartree): 0.15468
Internal energy at 0 K (Hartree): -385.808651
Internal energy at 298.15 K (Hartree): -385.797911
Enthalpy at 298.15 K (Hartree): -385.796967
Free energy at 298.15 K (Hartree): -385.845358
Heat capacity at 298.15 K (cal/mol K): 37.83
Atomization energy at 0 K (kcal/mol): -1861.923369494
Atomization energy at 298.15 K (kcal/mol): -1872.071445042
Atomization enthalpy at 298.15 K (kcal/mol): -1882.74035306
Atomization free energy at 298.15 K (kcal/mol): -1735.70244418