Molecule SMILES: OC(C=O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.31271, 1.55391, 1.23687
Dipole moment mu (Debye): 3.107
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1030.791
Zero-point vibrational energy (Hartree): 0.109016
Internal energy at 0 K (Hartree): -494.876357
Internal energy at 298.15 K (Hartree): -494.867572
Enthalpy at 298.15 K (Hartree): -494.866628
Free energy at 298.15 K (Hartree): -494.910961
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1495.0671753871
Atomization energy at 298.15 K (kcal/mol): -1502.885937527
Atomization enthalpy at 298.15 K (kcal/mol): -1511.182861525
Atomization free energy at 298.15 K (kcal/mol): -1393.500451174