Molecule SMILES: OCC(O)C1=CCOC1
Rotational constants A, B, C (GHz): 3.96544, 0.89227, 0.77097
Dipole moment mu (Debye): 1.5967
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1458.7412
Zero-point vibrational energy (Hartree): 0.158781
Internal energy at 0 K (Hartree): -460.151349
Internal energy at 298.15 K (Hartree): -460.14211
Enthalpy at 298.15 K (Hartree): -460.141166
Free energy at 298.15 K (Hartree): -460.186288
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1803.6177432501
Atomization energy at 298.15 K (kcal/mol): -1814.706454789
Atomization enthalpy at 298.15 K (kcal/mol): -1825.375362807
Atomization free energy at 298.15 K (kcal/mol): -1675.77533468