Molecule SMILES: CCOCC1OC1C#C
Rotational constants A, B, C (GHz): 3.94337, 0.70436, 0.63188
Dipole moment mu (Debye): 2.3139
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1785.7906
Zero-point vibrational energy (Hartree): 0.155521
Internal energy at 0 K (Hartree): -422.957619
Internal energy at 298.15 K (Hartree): -422.947517
Enthalpy at 298.15 K (Hartree): -422.946573
Free energy at 298.15 K (Hartree): -422.993895
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -1818.7262774431
Atomization energy at 298.15 K (kcal/mol): -1829.2740762241
Atomization enthalpy at 298.15 K (kcal/mol): -1839.942984242
Atomization free energy at 298.15 K (kcal/mol): -1691.978872078