Molecule SMILES: CC1=CCOC12COC2
Rotational constants A, B, C (GHz): 2.58, 1.6233, 1.18229
Dipole moment mu (Debye): 2.5091
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1086.7799
Zero-point vibrational energy (Hartree): 0.158803
Internal energy at 0 K (Hartree): -423.012941
Internal energy at 298.15 K (Hartree): -423.004474
Enthalpy at 298.15 K (Hartree): -423.00353
Free energy at 298.15 K (Hartree): -423.046397
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1853.4413303411
Atomization energy at 298.15 K (kcal/mol): -1865.0151063371
Atomization enthalpy at 298.15 K (kcal/mol): -1875.6840143551
Atomization free energy at 298.15 K (kcal/mol): -1724.924349596