Molecule SMILES: OC1C2OC(C=O)C12O
Rotational constants A, B, C (GHz): 2.3363, 1.6, 1.38445
Dipole moment mu (Debye): 3.1649
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 979.3699
Zero-point vibrational energy (Hartree): 0.109809
Internal energy at 0 K (Hartree): -494.839242
Internal energy at 298.15 K (Hartree): -494.830932
Enthalpy at 298.15 K (Hartree): -494.829988
Free energy at 298.15 K (Hartree): -494.872125
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1471.7771788521
Atomization energy at 298.15 K (kcal/mol): -1479.8940077671
Atomization enthalpy at 298.15 K (kcal/mol): -1488.190931765
Atomization free energy at 298.15 K (kcal/mol): -1369.1305116501