Molecule SMILES: CC(=O)C1OC2COC12
Rotational constants A, B, C (GHz): 2.90472, 1.45821, 1.33098
Dipole moment mu (Debye): 3.3305
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1027.2965
Zero-point vibrational energy (Hartree): 0.134089
Internal energy at 0 K (Hartree): -458.92873
Internal energy at 298.15 K (Hartree): -458.920365
Enthalpy at 298.15 K (Hartree): -458.91942
Free energy at 298.15 K (Hartree): -458.962774
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1664.2649370931
Atomization energy at 298.15 K (kcal/mol): -1674.12498601
Atomization enthalpy at 298.15 K (kcal/mol): -1683.6072745091
Atomization free energy at 298.15 K (kcal/mol): -1549.23186974