Molecule SMILES: O=COCC1(CO1)C=O
Rotational constants A, B, C (GHz): 3.07446, 1.08539, 0.89862
Dipole moment mu (Debye): 5.7342
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1256.9884
Zero-point vibrational energy (Hartree): 0.109217
Internal energy at 0 K (Hartree): -494.897351
Internal energy at 298.15 K (Hartree): -494.888428
Enthalpy at 298.15 K (Hartree): -494.887484
Free energy at 298.15 K (Hartree): -494.932087
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1508.2410993331
Atomization energy at 298.15 K (kcal/mol): -1515.973265231
Atomization enthalpy at 298.15 K (kcal/mol): -1524.270189229
Atomization free energy at 298.15 K (kcal/mol): -1406.7572063081