Molecule SMILES: OC1C2OC3C2C13O
Rotational constants A, B, C (GHz): 3.02628, 2.62399, 1.83904
Dipole moment mu (Debye): 1.1718
Isotropic polarizability alpha (Bohr^3): 55.48
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 725.9597
Zero-point vibrational energy (Hartree): 0.10686
Internal energy at 0 K (Hartree): -419.595051
Internal energy at 298.15 K (Hartree): -419.588613
Enthalpy at 298.15 K (Hartree): -419.587668
Free energy at 298.15 K (Hartree): -419.625259
Heat capacity at 298.15 K (cal/mol K): 25.658
Atomization energy at 0 K (kcal/mol): -1359.0690323441
Atomization energy at 298.15 K (kcal/mol): -1367.472005363
Atomization enthalpy at 298.15 K (kcal/mol): -1375.175933356
Atomization free energy at 298.15 K (kcal/mol): -1264.1269206441