Molecule SMILES: O=CC12CCC1CCO2
Rotational constants A, B, C (GHz): 2.6641, 1.53143, 1.27766
Dipole moment mu (Debye): 3.1516
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1057.4765
Zero-point vibrational energy (Hartree): 0.159741
Internal energy at 0 K (Hartree): -423.035204
Internal energy at 298.15 K (Hartree): -423.027189
Enthalpy at 298.15 K (Hartree): -423.026245
Free energy at 298.15 K (Hartree): -423.068076
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1867.4115632081
Atomization energy at 298.15 K (kcal/mol): -1879.2689732721
Atomization enthalpy at 298.15 K (kcal/mol): -1889.93788129
Atomization free energy at 298.15 K (kcal/mol): -1738.5281172071