Molecule SMILES: CC1CCC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.63819, 1.42428, 1.25008
Dipole moment mu (Debye): 2.0057
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1125.0632
Zero-point vibrational energy (Hartree): 0.183634
Internal energy at 0 K (Hartree): -424.218219
Internal energy at 298.15 K (Hartree): -424.209778
Enthalpy at 298.15 K (Hartree): -424.208834
Free energy at 298.15 K (Hartree): -424.250886
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1981.912502929
Atomization energy at 298.15 K (kcal/mol): -1995.2796996471
Atomization enthalpy at 298.15 K (kcal/mol): -2007.1345996751
Atomization free energy at 298.15 K (kcal/mol): -1839.5294558111