Molecule SMILES: COCC(COC)OC
Rotational constants A, B, C (GHz): 2.00542, 0.92468, 0.66587
Dipole moment mu (Debye): 0.9095
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1764.5213
Zero-point vibrational energy (Hartree): 0.201934
Internal energy at 0 K (Hartree): -462.524195
Internal energy at 298.15 K (Hartree): -462.512417
Enthalpy at 298.15 K (Hartree): -462.511472
Free energy at 298.15 K (Hartree): -462.562446
Heat capacity at 298.15 K (cal/mol K): 39.585
Atomization energy at 0 K (kcal/mol): -2036.8967240361
Atomization energy at 298.15 K (kcal/mol): -2049.9464012001
Atomization enthalpy at 298.15 K (kcal/mol): -2062.9866657291
Atomization free energy at 298.15 K (kcal/mol): -1884.3907017301