Molecule SMILES: O=C1OC2COCOC12
Rotational constants A, B, C (GHz): 2.70078, 1.76905, 1.4569
Dipole moment mu (Debye): 4.2579
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 913.8245
Zero-point vibrational energy (Hartree): 0.114081
Internal energy at 0 K (Hartree): -494.911507
Internal energy at 298.15 K (Hartree): -494.904465
Enthalpy at 298.15 K (Hartree): -494.903521
Free energy at 298.15 K (Hartree): -494.943548
Heat capacity at 298.15 K (cal/mol K): 26.133
Atomization energy at 0 K (kcal/mol): -1517.1241167371
Atomization energy at 298.15 K (kcal/mol): -1526.0366270641
Atomization enthalpy at 298.15 K (kcal/mol): -1534.3335510621
Atomization free energy at 298.15 K (kcal/mol): -1413.949086957