Molecule SMILES: O=C1CC2CC1OCC2
Rotational constants A, B, C (GHz): 2.47938, 1.77042, 1.53465
Dipole moment mu (Debye): 3.3384
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 961.7768
Zero-point vibrational energy (Hartree): 0.16222
Internal energy at 0 K (Hartree): -423.059325
Internal energy at 298.15 K (Hartree): -423.052238
Enthalpy at 298.15 K (Hartree): -423.051293
Free energy at 298.15 K (Hartree): -423.090642
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1882.5477077971
Atomization energy at 298.15 K (kcal/mol): -1894.987446213
Atomization enthalpy at 298.15 K (kcal/mol): -1905.655726722
Atomization free energy at 298.15 K (kcal/mol): -1752.6884853011