Molecule SMILES: OCC1C(=O)COC1=O
Rotational constants A, B, C (GHz): 2.31818, 1.60685, 0.9866
Dipole moment mu (Debye): 2.4414
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1118.4433
Zero-point vibrational energy (Hartree): 0.112115
Internal energy at 0 K (Hartree): -494.952166
Internal energy at 298.15 K (Hartree): -494.94407
Enthalpy at 298.15 K (Hartree): -494.943126
Free energy at 298.15 K (Hartree): -494.985618
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1542.6380051681
Atomization energy at 298.15 K (kcal/mol): -1550.889121009
Atomization enthalpy at 298.15 K (kcal/mol): -1559.186045007
Atomization free energy at 298.15 K (kcal/mol): -1440.348390587