Molecule SMILES: O=COC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.18694, 1.2462, 1.10148
Dipole moment mu (Debye): 5.9933
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1072.586
Zero-point vibrational energy (Hartree): 0.087734
Internal energy at 0 K (Hartree): -493.699353
Internal energy at 298.15 K (Hartree): -493.691913
Enthalpy at 298.15 K (Hartree): -493.690968
Free energy at 298.15 K (Hartree): -493.732158
Heat capacity at 298.15 K (cal/mol K): 26.521
Atomization energy at 0 K (kcal/mol): -1384.3381922651
Atomization energy at 298.15 K (kcal/mol): -1391.223848522
Atomization enthalpy at 298.15 K (kcal/mol): -1398.334153001
Atomization free energy at 298.15 K (kcal/mol): -1295.0135411331