Molecule SMILES: OC1(C=O)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.43114, 1.10521, 1.07154
Dipole moment mu (Debye): 4.1538
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1087.1838
Zero-point vibrational energy (Hartree): 0.086903
Internal energy at 0 K (Hartree): -493.689829
Internal energy at 298.15 K (Hartree): -493.682233
Enthalpy at 298.15 K (Hartree): -493.681288
Free energy at 298.15 K (Hartree): -493.722229
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1378.3617965491
Atomization energy at 298.15 K (kcal/mol): -1385.149561402
Atomization enthalpy at 298.15 K (kcal/mol): -1392.259865881
Atomization free energy at 298.15 K (kcal/mol): -1288.7830042721