Molecule SMILES: C1C2OC3CC2C1O3
Rotational constants A, B, C (GHz): 3.46473, 2.79752, 2.59707
Dipole moment mu (Debye): 2.0839
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 650.9048
Zero-point vibrational energy (Hartree): 0.134415
Internal energy at 0 K (Hartree): -383.737307
Internal energy at 298.15 K (Hartree): -383.732191
Enthalpy at 298.15 K (Hartree): -383.731247
Free energy at 298.15 K (Hartree): -383.766168
Heat capacity at 298.15 K (cal/mol K): 22.23
Atomization energy at 0 K (kcal/mol): -1584.669185497
Atomization energy at 298.15 K (kcal/mol): -1595.679458411
Atomization enthalpy at 298.15 K (kcal/mol): -1604.570005923
Atomization free energy at 298.15 K (kcal/mol): -1475.766881074