Molecule SMILES: CC12OC1C1CC2(O)C1
Rotational constants A, B, C (GHz): 2.27268, 2.09608, 1.5049
Dipole moment mu (Debye): 2.4798
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 952.6536
Zero-point vibrational energy (Hartree): 0.159313
Internal energy at 0 K (Hartree): -422.986717
Internal energy at 298.15 K (Hartree): -422.979009
Enthalpy at 298.15 K (Hartree): -422.978065
Free energy at 298.15 K (Hartree): -423.0182
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1836.9855343251
Atomization energy at 298.15 K (kcal/mol): -1849.0355896521
Atomization enthalpy at 298.15 K (kcal/mol): -1859.70449767
Atomization free energy at 298.15 K (kcal/mol): -1707.2304783231