Molecule SMILES: OC1C2OC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.2319, 1.29934, 1.01724
Dipole moment mu (Debye): 3.3901
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1094.9623
Zero-point vibrational energy (Hartree): 0.085472
Internal energy at 0 K (Hartree): -493.656799
Internal energy at 298.15 K (Hartree): -493.648341
Enthalpy at 298.15 K (Hartree): -493.647397
Free energy at 298.15 K (Hartree): -493.690614
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1357.6351742791
Atomization energy at 298.15 K (kcal/mol): -1363.8820263741
Atomization enthalpy at 298.15 K (kcal/mol): -1370.992958362
Atomization free energy at 298.15 K (kcal/mol): -1268.9443072371