Molecule SMILES: O=C1OC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.70511, 1.464, 1.42991
Dipole moment mu (Debye): 3.4457
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 929.9241
Zero-point vibrational energy (Hartree): 0.11271
Internal energy at 0 K (Hartree): -457.657311
Internal energy at 298.15 K (Hartree): -457.650668
Enthalpy at 298.15 K (Hartree): -457.649724
Free energy at 298.15 K (Hartree): -457.688253
Heat capacity at 298.15 K (cal/mol K): 26.526
Atomization energy at 0 K (kcal/mol): -1494.2896917361
Atomization energy at 298.15 K (kcal/mol): -1503.453205663
Atomization enthalpy at 298.15 K (kcal/mol): -1511.750129661
Atomization free energy at 298.15 K (kcal/mol): -1390.681053237