Molecule SMILES: OCC1(O)CC2OC2C1
Rotational constants A, B, C (GHz): 2.85381, 1.34626, 1.21663
Dipole moment mu (Debye): 0.872
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1091.684
Zero-point vibrational energy (Hartree): 0.159239
Internal energy at 0 K (Hartree): -460.151872
Internal energy at 298.15 K (Hartree): -460.143492
Enthalpy at 298.15 K (Hartree): -460.142547
Free energy at 298.15 K (Hartree): -460.184447
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1803.9459304571
Atomization energy at 298.15 K (kcal/mol): -1815.573672227
Atomization enthalpy at 298.15 K (kcal/mol): -1826.241952736
Atomization free energy at 298.15 K (kcal/mol): -1674.620090611