Molecule SMILES: CCOCC(OC)C#C
Rotational constants A, B, C (GHz): 3.06331, 0.76824, 0.64726
Dipole moment mu (Debye): 0.2178
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1796.3811
Zero-point vibrational energy (Hartree): 0.178158
Internal energy at 0 K (Hartree): -424.169095
Internal energy at 298.15 K (Hartree): -424.157836
Enthalpy at 298.15 K (Hartree): -424.156892
Free energy at 298.15 K (Hartree): -424.206628
Heat capacity at 298.15 K (cal/mol K): 38.746
Atomization energy at 0 K (kcal/mol): -1951.0867508131
Atomization energy at 298.15 K (kcal/mol): -1962.685627169
Atomization enthalpy at 298.15 K (kcal/mol): -1974.5405271971
Atomization free energy at 298.15 K (kcal/mol): -1811.7571624891