Molecule SMILES: CC1OC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.04483, 1.83271, 1.65066
Dipole moment mu (Debye): 0.5019
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 884.2942
Zero-point vibrational energy (Hartree): 0.137479
Internal energy at 0 K (Hartree): -458.936896
Internal energy at 298.15 K (Hartree): -458.930152
Enthalpy at 298.15 K (Hartree): -458.929208
Free energy at 298.15 K (Hartree): -458.967895
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1669.3891755871
Atomization energy at 298.15 K (kcal/mol): -1680.266416593
Atomization enthalpy at 298.15 K (kcal/mol): -1689.749332601
Atomization free energy at 298.15 K (kcal/mol): -1552.4453433291