Molecule SMILES: OCC1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.10193, 1.45099, 0.9642
Dipole moment mu (Debye): 2.527
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1227.9664
Zero-point vibrational energy (Hartree): 0.158082
Internal energy at 0 K (Hartree): -460.083713
Internal energy at 298.15 K (Hartree): -460.074644
Enthalpy at 298.15 K (Hartree): -460.0737
Free energy at 298.15 K (Hartree): -460.117975
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -1761.1755445261
Atomization energy at 298.15 K (kcal/mol): -1772.3709325951
Atomization enthalpy at 298.15 K (kcal/mol): -1783.039840613
Atomization free energy at 298.15 K (kcal/mol): -1632.9083123631