Molecule SMILES: OCC(O)COC1CC1
Rotational constants A, B, C (GHz): 3.98689, 0.68311, 0.61315
Dipole moment mu (Debye): 3.0735
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1825.8052
Zero-point vibrational energy (Hartree): 0.180499
Internal energy at 0 K (Hartree): -461.324701
Internal energy at 298.15 K (Hartree): -461.314551
Enthalpy at 298.15 K (Hartree): -461.313607
Free energy at 298.15 K (Hartree): -461.36103
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -1912.0550635041
Atomization energy at 298.15 K (kcal/mol): -1924.349219832
Atomization enthalpy at 298.15 K (kcal/mol): -1936.20411986
Atomization free energy at 298.15 K (kcal/mol): -1771.7139306721