Molecule SMILES: OC12COC(C1)OCC2
Rotational constants A, B, C (GHz): 2.63346, 1.76404, 1.47654
Dipole moment mu (Debye): 2.2081
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 956.382
Zero-point vibrational energy (Hartree): 0.161755
Internal energy at 0 K (Hartree): -460.175809
Internal energy at 298.15 K (Hartree): -460.168491
Enthalpy at 298.15 K (Hartree): -460.167546
Free energy at 298.15 K (Hartree): -460.206999
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1818.9666133901
Atomization energy at 298.15 K (kcal/mol): -1831.260769718
Atomization enthalpy at 298.15 K (kcal/mol): -1841.929050227
Atomization free energy at 298.15 K (kcal/mol): -1688.771673579