Molecule SMILES: OC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 5.29245, 2.46334, 2.29863
Dipole moment mu (Debye): 3.5322
Isotropic polarizability alpha (Bohr^3): 46.57
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 588.9671
Zero-point vibrational energy (Hartree): 0.078161
Internal energy at 0 K (Hartree): -380.373569
Internal energy at 298.15 K (Hartree): -380.367951
Enthalpy at 298.15 K (Hartree): -380.367007
Free energy at 298.15 K (Hartree): -380.402953
Heat capacity at 298.15 K (cal/mol K): 21.011
Atomization energy at 0 K (kcal/mol): -1124.277754868
Atomization energy at 298.15 K (kcal/mol): -1130.528999526
Atomization enthalpy at 298.15 K (kcal/mol): -1136.455194522
Atomization free energy at 298.15 K (kcal/mol): -1051.3166559291