Molecule SMILES: OCC1=CC2OC1C2O
Rotational constants A, B, C (GHz): 4.27833, 1.0101, 0.96804
Dipole moment mu (Debye): 0.8582
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1238.2074
Zero-point vibrational energy (Hartree): 0.135899
Internal energy at 0 K (Hartree): -458.903594
Internal energy at 298.15 K (Hartree): -458.895706
Enthalpy at 298.15 K (Hartree): -458.894762
Free energy at 298.15 K (Hartree): -458.936201
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1648.4918708691
Atomization energy at 298.15 K (kcal/mol): -1658.651241579
Atomization enthalpy at 298.15 K (kcal/mol): -1668.134157587
Atomization free energy at 298.15 K (kcal/mol): -1532.5570730831