Molecule SMILES: CC1OC(=O)C2OC12C
Rotational constants A, B, C (GHz): 2.59461, 1.61059, 1.19181
Dipole moment mu (Debye): 4.7025
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1062.6933
Zero-point vibrational energy (Hartree): 0.134747
Internal energy at 0 K (Hartree): -458.995963
Internal energy at 298.15 K (Hartree): -458.987661
Enthalpy at 298.15 K (Hartree): -458.986716
Free energy at 298.15 K (Hartree): -459.028652
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1706.4542496901
Atomization energy at 298.15 K (kcal/mol): -1716.353831674
Atomization enthalpy at 298.15 K (kcal/mol): -1725.836120173
Atomization free energy at 298.15 K (kcal/mol): -1590.570907642