Molecule SMILES: OCC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.68652, 1.48873, 1.22307
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 972.9696
Zero-point vibrational energy (Hartree): 0.130444
Internal energy at 0 K (Hartree): -383.718769
Internal energy at 298.15 K (Hartree): -383.711439
Enthalpy at 298.15 K (Hartree): -383.710495
Free energy at 298.15 K (Hartree): -383.750512
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1573.0364236551
Atomization energy at 298.15 K (kcal/mol): -1582.6573916431
Atomization enthalpy at 298.15 K (kcal/mol): -1591.547939155
Atomization free energy at 298.15 K (kcal/mol): -1465.94260017