Molecule SMILES: OCC1(O)C2OC2C1O
Rotational constants A, B, C (GHz): 2.41796, 1.58329, 1.32257
Dipole moment mu (Debye): 1.146
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1010.1399
Zero-point vibrational energy (Hartree): 0.134884
Internal energy at 0 K (Hartree): -496.045084
Internal energy at 298.15 K (Hartree): -496.03678
Enthalpy at 298.15 K (Hartree): -496.035836
Free energy at 298.15 K (Hartree): -496.077697
Heat capacity at 298.15 K (cal/mol K): 32.287
Atomization energy at 0 K (kcal/mol): -1600.6022665161
Atomization energy at 298.15 K (kcal/mol): -1610.499965973
Atomization enthalpy at 298.15 K (kcal/mol): -1619.982881981
Atomization free energy at 298.15 K (kcal/mol): -1484.415210112