Molecule SMILES: CCOC1OCC=C1
Rotational constants A, B, C (GHz): 5.31667, 1.18435, 1.07864
Dipole moment mu (Debye): 0.808
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1151.0107
Zero-point vibrational energy (Hartree): 0.153333
Internal energy at 0 K (Hartree): -384.942053
Internal energy at 298.15 K (Hartree): -384.933911
Enthalpy at 298.15 K (Hartree): -384.932967
Free energy at 298.15 K (Hartree): -384.975371
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1712.806523297
Atomization energy at 298.15 K (kcal/mol): -1723.695059465
Atomization enthalpy at 298.15 K (kcal/mol): -1733.771598987
Atomization free energy at 298.15 K (kcal/mol): -1593.330064715