Molecule SMILES: OC1CC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.39251, 1.56498, 1.52265
Dipole moment mu (Debye): 1.7825
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 950.4961
Zero-point vibrational energy (Hartree): 0.162268
Internal energy at 0 K (Hartree): -423.012946
Internal energy at 298.15 K (Hartree): -423.006156
Enthalpy at 298.15 K (Hartree): -423.005211
Free energy at 298.15 K (Hartree): -423.043822
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1853.4444678861
Atomization energy at 298.15 K (kcal/mol): -1866.0705764751
Atomization enthalpy at 298.15 K (kcal/mol): -1876.738856984
Atomization free energy at 298.15 K (kcal/mol): -1723.3085139211