Molecule SMILES: O=C1CC2OC3C(O2)C13
Rotational constants A, B, C (GHz): 3.11422, 1.81, 1.57345
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 859.6087
Zero-point vibrational energy (Hartree): 0.114516
Internal energy at 0 K (Hartree): -457.774099
Internal energy at 298.15 K (Hartree): -457.767935
Enthalpy at 298.15 K (Hartree): -457.766991
Free energy at 298.15 K (Hartree): -457.804711
Heat capacity at 298.15 K (cal/mol K): 25.14
Atomization energy at 0 K (kcal/mol): -1567.5752128281
Atomization energy at 298.15 K (kcal/mol): -1577.0393035661
Atomization enthalpy at 298.15 K (kcal/mol): -1585.3362275641
Atomization free energy at 298.15 K (kcal/mol): -1463.759496359