Molecule SMILES: OCC1CCOC1
Rotational constants A, B, C (GHz): 5.3206, 1.8679, 1.5951
Dipole moment mu (Debye): 1.7937
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 805.2617
Zero-point vibrational energy (Hartree): 0.149763
Internal energy at 0 K (Hartree): -346.852204
Internal energy at 298.15 K (Hartree): -346.844984
Enthalpy at 298.15 K (Hartree): -346.844039
Free energy at 298.15 K (Hartree): -346.883995
Heat capacity at 298.15 K (cal/mol K): 25.963
Atomization energy at 0 K (kcal/mol): -1560.273518104
Atomization energy at 298.15 K (kcal/mol): -1570.8514373171
Atomization enthalpy at 298.15 K (kcal/mol): -1580.334980834
Atomization free energy at 298.15 K (kcal/mol): -1448.9659716841