Molecule SMILES: O=C1OC2C3OC2C13
Rotational constants A, B, C (GHz): 5.73221, 1.96054, 1.73378
Dipole moment mu (Debye): 2.2826
Isotropic polarizability alpha (Bohr^3): 53.07
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 707.8262
Zero-point vibrational energy (Hartree): 0.084824
Internal energy at 0 K (Hartree): -418.435476
Internal energy at 298.15 K (Hartree): -418.430249
Enthalpy at 298.15 K (Hartree): -418.429305
Free energy at 298.15 K (Hartree): -418.464775
Heat capacity at 298.15 K (cal/mol K): 20.784
Atomization energy at 0 K (kcal/mol): -1259.2769035831
Atomization energy at 298.15 K (kcal/mol): -1266.662684513
Atomization enthalpy at 298.15 K (kcal/mol): -1273.181248005
Atomization free energy at 298.15 K (kcal/mol): -1177.135347974