Molecule SMILES: C1CC23OCCC2C3O1
Rotational constants A, B, C (GHz): 3.6638, 1.45561, 1.23973
Dipole moment mu (Debye): 1.2358
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1046.0491
Zero-point vibrational energy (Hartree): 0.161971
Internal energy at 0 K (Hartree): -423.012419
Internal energy at 298.15 K (Hartree): -423.005298
Enthalpy at 298.15 K (Hartree): -423.004353
Free energy at 298.15 K (Hartree): -423.043746
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1853.1137706431
Atomization energy at 298.15 K (kcal/mol): -1865.532173753
Atomization enthalpy at 298.15 K (kcal/mol): -1876.200454262
Atomization free energy at 298.15 K (kcal/mol): -1723.260823237