Molecule SMILES: OCC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.53507, 1.84853, 1.48533
Dipole moment mu (Debye): 2.5862
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 857.7852
Zero-point vibrational energy (Hartree): 0.130732
Internal energy at 0 K (Hartree): -420.8241
Internal energy at 298.15 K (Hartree): -420.816868
Enthalpy at 298.15 K (Hartree): -420.815924
Free energy at 298.15 K (Hartree): -420.855531
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1502.4567213711
Atomization energy at 298.15 K (kcal/mol): -1512.138557732
Atomization enthalpy at 298.15 K (kcal/mol): -1521.029105244
Atomization free energy at 298.15 K (kcal/mol): -1394.911091406