Molecule SMILES: OC1C(O)C2C3OC3C12
Rotational constants A, B, C (GHz): 2.41503, 1.91929, 1.6484
Dipole moment mu (Debye): 3.5124
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 894.5374
Zero-point vibrational energy (Hartree): 0.136318
Internal energy at 0 K (Hartree): -458.887611
Internal energy at 298.15 K (Hartree): -458.880312
Enthalpy at 298.15 K (Hartree): -458.879368
Free energy at 298.15 K (Hartree): -458.918997
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1638.4623945221
Atomization energy at 298.15 K (kcal/mol): -1648.991368033
Atomization enthalpy at 298.15 K (kcal/mol): -1658.474284041
Atomization free energy at 298.15 K (kcal/mol): -1521.761408247