Molecule SMILES: CC1=CC2OC2CC1O
Rotational constants A, B, C (GHz): 2.57625, 1.61839, 1.27889
Dipole moment mu (Debye): 2.6294
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1057.1786
Zero-point vibrational energy (Hartree): 0.160199
Internal energy at 0 K (Hartree): -423.028446
Internal energy at 298.15 K (Hartree): -423.020423
Enthalpy at 298.15 K (Hartree): -423.019479
Free energy at 298.15 K (Hartree): -423.060562
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1863.170857386
Atomization energy at 298.15 K (kcal/mol): -1875.023247378
Atomization enthalpy at 298.15 K (kcal/mol): -1885.692155396
Atomization free energy at 298.15 K (kcal/mol): -1733.813014581