Molecule SMILES: OC1C2OC1C(O)C2O
Rotational constants A, B, C (GHz): 2.64348, 1.46673, 1.3637
Dipole moment mu (Debye): 2.6454
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1006.3235
Zero-point vibrational energy (Hartree): 0.13642
Internal energy at 0 K (Hartree): -496.05769
Internal energy at 298.15 K (Hartree): -496.049858
Enthalpy at 298.15 K (Hartree): -496.048914
Free energy at 298.15 K (Hartree): -496.089781
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1608.5126449701
Atomization energy at 298.15 K (kcal/mol): -1618.706528675
Atomization enthalpy at 298.15 K (kcal/mol): -1628.189444683
Atomization free energy at 298.15 K (kcal/mol): -1491.9980288681