Molecule SMILES: O=CC1OC2CC2O1
Rotational constants A, B, C (GHz): 5.71078, 1.45923, 1.34583
Dipole moment mu (Debye): 3.5387
Isotropic polarizability alpha (Bohr^3): 57.68
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 896.2433
Zero-point vibrational energy (Hartree): 0.105921
Internal energy at 0 K (Hartree): -419.648292
Internal energy at 298.15 K (Hartree): -419.641384
Enthalpy at 298.15 K (Hartree): -419.640439
Free energy at 298.15 K (Hartree): -419.680252
Heat capacity at 298.15 K (cal/mol K): 24.952
Atomization energy at 0 K (kcal/mol): -1392.4782390131
Atomization energy at 298.15 K (kcal/mol): -1400.586282802
Atomization enthalpy at 298.15 K (kcal/mol): -1408.290210795
Atomization free energy at 298.15 K (kcal/mol): -1298.635523081