Molecule SMILES: OCC1=CC(O)COC1
Rotational constants A, B, C (GHz): 2.45288, 1.21569, 0.85302
Dipole moment mu (Debye): 3.2683
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1335.1573
Zero-point vibrational energy (Hartree): 0.158926
Internal energy at 0 K (Hartree): -460.151316
Internal energy at 298.15 K (Hartree): -460.142157
Enthalpy at 298.15 K (Hartree): -460.141213
Free energy at 298.15 K (Hartree): -460.185403
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1803.5970354531
Atomization energy at 298.15 K (kcal/mol): -1814.735947712
Atomization enthalpy at 298.15 K (kcal/mol): -1825.40485573
Atomization free energy at 298.15 K (kcal/mol): -1675.219989215