Molecule SMILES: O=CC12OCC3OC1C23
Rotational constants A, B, C (GHz): 3.61066, 1.56652, 1.29884
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 946.2191
Zero-point vibrational energy (Hartree): 0.112209
Internal energy at 0 K (Hartree): -457.717235
Internal energy at 298.15 K (Hartree): -457.710355
Enthalpy at 298.15 K (Hartree): -457.709411
Free energy at 298.15 K (Hartree): -457.748629
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1531.8925410521
Atomization energy at 298.15 K (kcal/mol): -1540.907335346
Atomization enthalpy at 298.15 K (kcal/mol): -1549.204259344
Atomization free energy at 298.15 K (kcal/mol): -1428.567536621