Molecule SMILES: O=C1CCOC2COC12
Rotational constants A, B, C (GHz): 2.43912, 1.83539, 1.20814
Dipole moment mu (Debye): 2.8415
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1016.8796
Zero-point vibrational energy (Hartree): 0.137033
Internal energy at 0 K (Hartree): -458.953256
Internal energy at 298.15 K (Hartree): -458.945796
Enthalpy at 298.15 K (Hartree): -458.944852
Free energy at 298.15 K (Hartree): -458.985743
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1679.6552228271
Atomization energy at 298.15 K (kcal/mol): -1690.083167389
Atomization enthalpy at 298.15 K (kcal/mol): -1699.5660833971
Atomization free energy at 298.15 K (kcal/mol): -1563.645123961