Molecule SMILES: OC12CC1C1(CO1)CC2
Rotational constants A, B, C (GHz): 3.29971, 1.28678, 1.17301
Dipole moment mu (Debye): 1.9693
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1111.6776
Zero-point vibrational energy (Hartree): 0.15948
Internal energy at 0 K (Hartree): -423.002166
Internal energy at 298.15 K (Hartree): -422.994252
Enthalpy at 298.15 K (Hartree): -422.993308
Free energy at 298.15 K (Hartree): -423.034214
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1846.6799208661
Atomization energy at 298.15 K (kcal/mol): -1858.6007093391
Atomization enthalpy at 298.15 K (kcal/mol): -1869.269617357
Atomization free energy at 298.15 K (kcal/mol): -1717.2794074491