Molecule SMILES: OC1C2OC3C1(O)C23O
Rotational constants A, B, C (GHz): 2.45381, 1.77103, 1.36951
Dipole moment mu (Debye): 1.8342
Isotropic polarizability alpha (Bohr^3): 59.87
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 945.6717
Zero-point vibrational energy (Hartree): 0.111165
Internal energy at 0 K (Hartree): -494.807761
Internal energy at 298.15 K (Hartree): -494.800029
Enthalpy at 298.15 K (Hartree): -494.799085
Free energy at 298.15 K (Hartree): -494.839506
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1452.0225680231
Atomization energy at 298.15 K (kcal/mol): -1460.50209714
Atomization enthalpy at 298.15 K (kcal/mol): -1468.799021138
Atomization free energy at 298.15 K (kcal/mol): -1348.661795579