Molecule SMILES: OC12COC3C(C1)OC23
Rotational constants A, B, C (GHz): 2.49329, 2.18775, 1.6016
Dipole moment mu (Debye): 0.7108
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 867.6761
Zero-point vibrational energy (Hartree): 0.137874
Internal energy at 0 K (Hartree): -458.932831
Internal energy at 298.15 K (Hartree): -458.926265
Enthalpy at 298.15 K (Hartree): -458.92532
Free energy at 298.15 K (Hartree): -458.963342
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1666.8383515021
Atomization energy at 298.15 K (kcal/mol): -1677.82728911
Atomization enthalpy at 298.15 K (kcal/mol): -1687.309577609
Atomization free energy at 298.15 K (kcal/mol): -1549.5882948521