Molecule SMILES: O=CC1CC2OC12
Rotational constants A, B, C (GHz): 6.58125, 1.94869, 1.75196
Dipole moment mu (Debye): 3.1831
Isotropic polarizability alpha (Bohr^3): 54.12
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 704.1266
Zero-point vibrational energy (Hartree): 0.100985
Internal energy at 0 K (Hartree): -344.415609
Internal energy at 298.15 K (Hartree): -344.409456
Enthalpy at 298.15 K (Hartree): -344.408512
Free energy at 298.15 K (Hartree): -344.446015
Heat capacity at 298.15 K (cal/mol K): 22.135
Atomization energy at 0 K (kcal/mol): -1286.9914660771
Atomization energy at 298.15 K (kcal/mol): -1294.684726417
Atomization enthalpy at 298.15 K (kcal/mol): -1301.796913423
Atomization free energy at 298.15 K (kcal/mol): -1201.556743236