Molecule SMILES: COC1C2OC1C2O
Rotational constants A, B, C (GHz): 3.99201, 1.54767, 1.31703
Dipole moment mu (Debye): 2.1711
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 954.6529
Zero-point vibrational energy (Hartree): 0.12876
Internal energy at 0 K (Hartree): -420.778479
Internal energy at 298.15 K (Hartree): -420.770784
Enthalpy at 298.15 K (Hartree): -420.76984
Free energy at 298.15 K (Hartree): -420.810674
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1473.8291332821
Atomization energy at 298.15 K (kcal/mol): -1483.220432976
Atomization enthalpy at 298.15 K (kcal/mol): -1492.110980488
Atomization free energy at 298.15 K (kcal/mol): -1366.762920193