Molecule SMILES: O=CCOC1CC2OC12
Rotational constants A, B, C (GHz): 5.48108, 0.73798, 0.70838
Dipole moment mu (Debye): 3.6262
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1554.2054
Zero-point vibrational energy (Hartree): 0.132968
Internal energy at 0 K (Hartree): -458.907936
Internal energy at 298.15 K (Hartree): -458.899232
Enthalpy at 298.15 K (Hartree): -458.898288
Free energy at 298.15 K (Hartree): -458.943044
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1651.2165149471
Atomization energy at 298.15 K (kcal/mol): -1660.863838313
Atomization enthalpy at 298.15 K (kcal/mol): -1670.346754321
Atomization free energy at 298.15 K (kcal/mol): -1536.85111717