Molecule SMILES: OC1C2OC2CC1=O
Rotational constants A, B, C (GHz): 3.16741, 2.38763, 1.60818
Dipole moment mu (Debye): 3.4285
Isotropic polarizability alpha (Bohr^3): 56.49
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 776.3566
Zero-point vibrational energy (Hartree): 0.106906
Internal energy at 0 K (Hartree): -419.678038
Internal energy at 298.15 K (Hartree): -419.671339
Enthalpy at 298.15 K (Hartree): -419.670394
Free energy at 298.15 K (Hartree): -419.708905
Heat capacity at 298.15 K (cal/mol K): 25.416
Atomization energy at 0 K (kcal/mol): -1411.1441217271
Atomization energy at 298.15 K (kcal/mol): -1419.383314897
Atomization enthalpy at 298.15 K (kcal/mol): -1427.08724289
Atomization free energy at 298.15 K (kcal/mol): -1316.615538458