Molecule SMILES: CC12OC(C3OC13)C2O
Rotational constants A, B, C (GHz): 2.28373, 1.99328, 1.56292
Dipole moment mu (Debye): 3.5044
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 924.3148
Zero-point vibrational energy (Hartree): 0.134865
Internal energy at 0 K (Hartree): -458.897796
Internal energy at 298.15 K (Hartree): -458.890113
Enthalpy at 298.15 K (Hartree): -458.889169
Free energy at 298.15 K (Hartree): -458.929521
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1644.8535736871
Atomization energy at 298.15 K (kcal/mol): -1655.1415837421
Atomization enthalpy at 298.15 K (kcal/mol): -1664.62449975
Atomization free energy at 298.15 K (kcal/mol): -1528.3653129631