Molecule SMILES: OC1C2OC3CC2(O)C13
Rotational constants A, B, C (GHz): 2.86116, 1.77991, 1.41954
Dipole moment mu (Debye): 2.8725
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 931.9548
Zero-point vibrational energy (Hartree): 0.137077
Internal energy at 0 K (Hartree): -458.913069
Internal energy at 298.15 K (Hartree): -458.906116
Enthalpy at 298.15 K (Hartree): -458.905172
Free energy at 298.15 K (Hartree): -458.943975
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1654.4375186441
Atomization energy at 298.15 K (kcal/mol): -1665.183610269
Atomization enthalpy at 298.15 K (kcal/mol): -1674.666526277
Atomization free energy at 298.15 K (kcal/mol): -1537.4353280491