Molecule SMILES: C1C(CO1)OC(=O)C=O
Rotational constants A, B, C (GHz): 3.80395, 0.93677, 0.81385
Dipole moment mu (Debye): 1.1388
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1353.394
Zero-point vibrational energy (Hartree): 0.110386
Internal energy at 0 K (Hartree): -494.897208
Internal energy at 298.15 K (Hartree): -494.888493
Enthalpy at 298.15 K (Hartree): -494.887549
Free energy at 298.15 K (Hartree): -494.932576
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1508.1513655461
Atomization energy at 298.15 K (kcal/mol): -1516.014053316
Atomization enthalpy at 298.15 K (kcal/mol): -1524.310977314
Atomization free energy at 298.15 K (kcal/mol): -1407.064058209