Molecule SMILES: O=C1OCC2=CCOC12
Rotational constants A, B, C (GHz): 2.97105, 1.71439, 1.1713
Dipole moment mu (Debye): 5.2038
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 995.3331
Zero-point vibrational energy (Hartree): 0.11412
Internal energy at 0 K (Hartree): -457.787314
Internal energy at 298.15 K (Hartree): -457.780379
Enthalpy at 298.15 K (Hartree): -457.779435
Free energy at 298.15 K (Hartree): -457.819016
Heat capacity at 298.15 K (cal/mol K): 26.123
Atomization energy at 0 K (kcal/mol): -1575.8677442631
Atomization energy at 298.15 K (kcal/mol): -1584.8480255621
Atomization enthalpy at 298.15 K (kcal/mol): -1593.14494956
Atomization free energy at 298.15 K (kcal/mol): -1472.736012604