Molecule SMILES: CC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.49249, 3.22765, 2.23556
Dipole moment mu (Debye): 1.8625
Isotropic polarizability alpha (Bohr^3): 55.89
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 642.279
Zero-point vibrational energy (Hartree): 0.124718
Internal energy at 0 K (Hartree): -345.61264
Internal energy at 298.15 K (Hartree): -345.606036
Enthalpy at 298.15 K (Hartree): -345.605092
Free energy at 298.15 K (Hartree): -345.642905
Heat capacity at 298.15 K (cal/mol K): 24.942
Atomization energy at 0 K (kcal/mol): -1410.287571942
Atomization energy at 298.15 K (kcal/mol): -1419.474931211
Atomization enthalpy at 298.15 K (kcal/mol): -1427.773110227
Atomization free energy at 298.15 K (kcal/mol): -1311.39340856