Molecule SMILES: COCC1(COC1)OC
Rotational constants A, B, C (GHz): 2.16869, 1.26314, 0.94692
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1335.6752
Zero-point vibrational energy (Hartree): 0.17991
Internal energy at 0 K (Hartree): -461.309499
Internal energy at 298.15 K (Hartree): -461.299304
Enthalpy at 298.15 K (Hartree): -461.29836
Free energy at 298.15 K (Hartree): -461.345432
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -1902.5156716861
Atomization energy at 298.15 K (kcal/mol): -1914.7815901091
Atomization enthalpy at 298.15 K (kcal/mol): -1926.6364901371
Atomization free energy at 298.15 K (kcal/mol): -1761.92604529