Molecule SMILES: OCC12C3OC(C13)C2O
Rotational constants A, B, C (GHz): 2.73151, 1.61373, 1.30022
Dipole moment mu (Debye): 2.4295
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 997.6914
Zero-point vibrational energy (Hartree): 0.136094
Internal energy at 0 K (Hartree): -458.884791
Internal energy at 298.15 K (Hartree): -458.87711
Enthalpy at 298.15 K (Hartree): -458.876166
Free energy at 298.15 K (Hartree): -458.917063
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1636.6928191421
Atomization energy at 298.15 K (kcal/mol): -1646.982084215
Atomization enthalpy at 298.15 K (kcal/mol): -1656.465000223
Atomization free energy at 298.15 K (kcal/mol): -1520.547805841