Molecule SMILES: OCC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.22443, 1.39933, 1.30262
Dipole moment mu (Debye): 2.6735
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1044.0448
Zero-point vibrational energy (Hartree): 0.160896
Internal energy at 0 K (Hartree): -423.014587
Internal energy at 298.15 K (Hartree): -423.006936
Enthalpy at 298.15 K (Hartree): -423.005991
Free energy at 298.15 K (Hartree): -423.046509
Heat capacity at 298.15 K (cal/mol K): 30.703
Atomization energy at 0 K (kcal/mol): -1854.4742101551
Atomization energy at 298.15 K (kcal/mol): -1866.560033495
Atomization enthalpy at 298.15 K (kcal/mol): -1877.228314004
Atomization free energy at 298.15 K (kcal/mol): -1724.9946306041