Molecule SMILES: CC(=O)OC1CC2OC12
Rotational constants A, B, C (GHz): 4.16765, 1.01928, 0.91068
Dipole moment mu (Debye): 0.9927
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1287.2615
Zero-point vibrational energy (Hartree): 0.133866
Internal energy at 0 K (Hartree): -458.95592
Internal energy at 298.15 K (Hartree): -458.947245
Enthalpy at 298.15 K (Hartree): -458.946301
Free energy at 298.15 K (Hartree): -458.990913
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1681.3269068031
Atomization energy at 298.15 K (kcal/mol): -1690.9924279301
Atomization enthalpy at 298.15 K (kcal/mol): -1700.475343938
Atomization free energy at 298.15 K (kcal/mol): -1566.889345491