Molecule SMILES: C1OC11CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.39118, 1.60176, 1.49982
Dipole moment mu (Debye): 2.9631
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 927.0196
Zero-point vibrational energy (Hartree): 0.137668
Internal energy at 0 K (Hartree): -421.795311
Internal energy at 298.15 K (Hartree): -421.788741
Enthalpy at 298.15 K (Hartree): -421.787797
Free energy at 298.15 K (Hartree): -421.826068
Heat capacity at 298.15 K (cal/mol K): 27.25
Atomization energy at 0 K (kcal/mol): -1717.2191665851
Atomization energy at 298.15 K (kcal/mol): -1728.206221666
Atomization enthalpy at 298.15 K (kcal/mol): -1737.689137674
Atomization free energy at 298.15 K (kcal/mol): -1600.379500821