Molecule SMILES: OC12CCC1C1OC1C2
Rotational constants A, B, C (GHz): 2.66285, 1.81492, 1.42805
Dipole moment mu (Debye): 1.1706
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 965.8743
Zero-point vibrational energy (Hartree): 0.160252
Internal energy at 0 K (Hartree): -423.007373
Internal energy at 298.15 K (Hartree): -422.999892
Enthalpy at 298.15 K (Hartree): -422.998948
Free energy at 298.15 K (Hartree): -423.038903
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1849.947360229
Atomization energy at 298.15 K (kcal/mol): -1862.1398600991
Atomization enthalpy at 298.15 K (kcal/mol): -1872.808768117
Atomization free energy at 298.15 K (kcal/mol): -1720.2217971501