Molecule SMILES: OC1C2OC(C=O)C12
Rotational constants A, B, C (GHz): 3.35485, 2.17313, 1.71934
Dipole moment mu (Debye): 3.9006
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 768.0597
Zero-point vibrational energy (Hartree): 0.105816
Internal energy at 0 K (Hartree): -419.622788
Internal energy at 298.15 K (Hartree): -419.615821
Enthalpy at 298.15 K (Hartree): -419.614876
Free energy at 298.15 K (Hartree): -419.654123
Heat capacity at 298.15 K (cal/mol K): 25.767
Atomization energy at 0 K (kcal/mol): -1376.4742494771
Atomization energy at 298.15 K (kcal/mol): -1384.545270235
Atomization enthalpy at 298.15 K (kcal/mol): -1392.249198228
Atomization free energy at 298.15 K (kcal/mol): -1282.2393404201