Molecule SMILES: COC1C(O)C1CCO
Rotational constants A, B, C (GHz): 3.07893, 0.82073, 0.78039
Dipole moment mu (Debye): 2.9866
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1572.8553
Zero-point vibrational energy (Hartree): 0.180331
Internal energy at 0 K (Hartree): -461.317727
Internal energy at 298.15 K (Hartree): -461.307213
Enthalpy at 298.15 K (Hartree): -461.306269
Free energy at 298.15 K (Hartree): -461.353972
Heat capacity at 298.15 K (cal/mol K): 37.478
Atomization energy at 0 K (kcal/mol): -1907.6788157381
Atomization energy at 298.15 K (kcal/mol): -1919.74455879
Atomization enthalpy at 298.15 K (kcal/mol): -1931.599458818
Atomization free energy at 298.15 K (kcal/mol): -1767.28497215