Molecule SMILES: OC1C2COC(=O)C12O
Rotational constants A, B, C (GHz): 2.17231, 1.85055, 1.46794
Dipole moment mu (Debye): 2.5582
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 940.1333
Zero-point vibrational energy (Hartree): 0.112276
Internal energy at 0 K (Hartree): -494.915657
Internal energy at 298.15 K (Hartree): -494.907763
Enthalpy at 298.15 K (Hartree): -494.906819
Free energy at 298.15 K (Hartree): -494.94785
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1519.7282790871
Atomization energy at 298.15 K (kcal/mol): -1528.106151746
Atomization enthalpy at 298.15 K (kcal/mol): -1536.403075744
Atomization free energy at 298.15 K (kcal/mol): -1416.6486306751