Molecule SMILES: C1C2OC3OC2C1C=C3
Rotational constants A, B, C (GHz): 2.57356, 2.37094, 1.88707
Dipole moment mu (Debye): 1.6276
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 813.5887
Zero-point vibrational energy (Hartree): 0.139724
Internal energy at 0 K (Hartree): -421.821772
Internal energy at 298.15 K (Hartree): -421.815908
Enthalpy at 298.15 K (Hartree): -421.814964
Free energy at 298.15 K (Hartree): -421.85162
Heat capacity at 298.15 K (cal/mol K): 25.404
Atomization energy at 0 K (kcal/mol): -1733.8236822341
Atomization energy at 298.15 K (kcal/mol): -1745.253758669
Atomization enthalpy at 298.15 K (kcal/mol): -1754.736674677
Atomization free energy at 298.15 K (kcal/mol): -1616.4136107891