Molecule SMILES: C1OC11C=CC2OCC12
Rotational constants A, B, C (GHz): 3.32303, 1.52928, 1.227
Dipole moment mu (Debye): 0.8981
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1012.99
Zero-point vibrational energy (Hartree): 0.13709
Internal energy at 0 K (Hartree): -421.790555
Internal energy at 298.15 K (Hartree): -421.783513
Enthalpy at 298.15 K (Hartree): -421.782569
Free energy at 298.15 K (Hartree): -421.822138
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1714.2347337811
Atomization energy at 298.15 K (kcal/mol): -1724.9256046141
Atomization enthalpy at 298.15 K (kcal/mol): -1734.408520622
Atomization free energy at 298.15 K (kcal/mol): -1597.9133904511