Molecule SMILES: OC1C2OC3C(O)C2C13
Rotational constants A, B, C (GHz): 4.04885, 1.36154, 1.30136
Dipole moment mu (Debye): 1.8992
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 992.5955
Zero-point vibrational energy (Hartree): 0.137393
Internal energy at 0 K (Hartree): -458.906113
Internal energy at 298.15 K (Hartree): -458.899203
Enthalpy at 298.15 K (Hartree): -458.898259
Free energy at 298.15 K (Hartree): -458.937097
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1650.0725660401
Atomization energy at 298.15 K (kcal/mol): -1660.845640552
Atomization enthalpy at 298.15 K (kcal/mol): -1670.32855656
Atomization free energy at 298.15 K (kcal/mol): -1533.119321147