Molecule SMILES: C1C2C1C1=CCOCC21
Rotational constants A, B, C (GHz): 3.37176, 1.52501, 1.24358
Dipole moment mu (Debye): 1.6616
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1041.2354
Zero-point vibrational energy (Hartree): 0.161426
Internal energy at 0 K (Hartree): -385.84398
Internal energy at 298.15 K (Hartree): -385.836697
Enthalpy at 298.15 K (Hartree): -385.835753
Free energy at 298.15 K (Hartree): -385.875897
Heat capacity at 298.15 K (cal/mol K): 29.13
Atomization energy at 0 K (kcal/mol): -1884.0926349551
Atomization energy at 298.15 K (kcal/mol): -1896.4100091161
Atomization enthalpy at 298.15 K (kcal/mol): -1907.078917134
Atomization free energy at 298.15 K (kcal/mol): -1754.8659415311