Molecule SMILES: COC1C(O)COC1C
Rotational constants A, B, C (GHz): 2.31383, 1.40963, 1.17535
Dipole moment mu (Debye): 2.8506
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1174.7279
Zero-point vibrational energy (Hartree): 0.181707
Internal energy at 0 K (Hartree): -461.354181
Internal energy at 298.15 K (Hartree): -461.344468
Enthalpy at 298.15 K (Hartree): -461.343523
Free energy at 298.15 K (Hartree): -461.389265
Heat capacity at 298.15 K (cal/mol K): 35.399
Atomization energy at 0 K (kcal/mol): -1930.5540288241
Atomization energy at 298.15 K (kcal/mol): -1943.1224065851
Atomization enthalpy at 298.15 K (kcal/mol): -1954.9766791041
Atomization free energy at 298.15 K (kcal/mol): -1789.4316472871