Molecule SMILES: c1cc(oc1)OCCO
Rotational constants A, B, C (GHz): 5.36815, 0.82926, 0.74137
Dipole moment mu (Debye): 1.2648
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1489.6583
Zero-point vibrational energy (Hartree): 0.135729
Internal energy at 0 K (Hartree): -458.972786
Internal energy at 298.15 K (Hartree): -458.96417
Enthalpy at 298.15 K (Hartree): -458.963226
Free energy at 298.15 K (Hartree): -459.008383
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1691.9104735971
Atomization energy at 298.15 K (kcal/mol): -1701.6130177551
Atomization enthalpy at 298.15 K (kcal/mol): -1711.095933763
Atomization free energy at 298.15 K (kcal/mol): -1577.851927721