Molecule SMILES: C1C2C3OC1OC23
Rotational constants A, B, C (GHz): 4.13968, 3.94818, 3.8817
Dipole moment mu (Debye): 1.7735
Isotropic polarizability alpha (Bohr^3): 50.63
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 483.0398
Zero-point vibrational energy (Hartree): 0.104828
Internal energy at 0 K (Hartree): -344.437158
Internal energy at 298.15 K (Hartree): -344.432761
Enthalpy at 298.15 K (Hartree): -344.431817
Free energy at 298.15 K (Hartree): -344.465055
Heat capacity at 298.15 K (cal/mol K): 18.385
Atomization energy at 0 K (kcal/mol): -1300.5136575181
Atomization energy at 298.15 K (kcal/mol): -1309.3088236621
Atomization enthalpy at 298.15 K (kcal/mol): -1316.421010668
Atomization free energy at 298.15 K (kcal/mol): -1213.504514596