Molecule SMILES: O=CC1OC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.89888, 0.99042, 0.96333
Dipole moment mu (Debye): 1.7149
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.1234
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1242.2743
Zero-point vibrational energy (Hartree): 0.085084
Internal energy at 0 K (Hartree): -493.686036
Internal energy at 298.15 K (Hartree): -493.677352
Enthalpy at 298.15 K (Hartree): -493.676408
Free energy at 298.15 K (Hartree): -493.720927
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1375.9816549121
Atomization energy at 298.15 K (kcal/mol): -1382.086689973
Atomization enthalpy at 298.15 K (kcal/mol): -1389.197621961
Atomization free energy at 298.15 K (kcal/mol): -1287.9659875541