Molecule SMILES: OCC1=CC2OC1C2=O
Rotational constants A, B, C (GHz): 3.31746, 1.17406, 1.09221
Dipole moment mu (Debye): 3.2206
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1127.4057
Zero-point vibrational energy (Hartree): 0.111488
Internal energy at 0 K (Hartree): -457.722025
Internal energy at 298.15 K (Hartree): -457.714142
Enthalpy at 298.15 K (Hartree): -457.713197
Free energy at 298.15 K (Hartree): -457.755001
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1534.8983091621
Atomization energy at 298.15 K (kcal/mol): -1543.2837119291
Atomization enthalpy at 298.15 K (kcal/mol): -1551.580008418
Atomization free energy at 298.15 K (kcal/mol): -1432.5660239691