Molecule SMILES: O=COC1COC(=O)C1
Rotational constants A, B, C (GHz): 3.9996, 0.90141, 0.83474
Dipole moment mu (Debye): 5.1494
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1337.2272
Zero-point vibrational energy (Hartree): 0.111984
Internal energy at 0 K (Hartree): -494.962523
Internal energy at 298.15 K (Hartree): -494.954389
Enthalpy at 298.15 K (Hartree): -494.953445
Free energy at 298.15 K (Hartree): -494.997181
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1549.1371158811
Atomization energy at 298.15 K (kcal/mol): -1557.36438638
Atomization enthalpy at 298.15 K (kcal/mol): -1565.661310378
Atomization free energy at 298.15 K (kcal/mol): -1447.604277154