Molecule SMILES: OC12COC3C(OC1)C23
Rotational constants A, B, C (GHz): 2.51359, 2.03214, 1.61577
Dipole moment mu (Debye): 1.7343
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 882.6154
Zero-point vibrational energy (Hartree): 0.137243
Internal energy at 0 K (Hartree): -458.932148
Internal energy at 298.15 K (Hartree): -458.925154
Enthalpy at 298.15 K (Hartree): -458.92421
Free energy at 298.15 K (Hartree): -458.963265
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1666.4097628551
Atomization energy at 298.15 K (kcal/mol): -1677.130126611
Atomization enthalpy at 298.15 K (kcal/mol): -1686.613042619
Atomization free energy at 298.15 K (kcal/mol): -1549.539976659