Molecule SMILES: CC12COC1C1(CC1)O2
Rotational constants A, B, C (GHz): 2.93259, 1.53102, 1.22257
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1080.8552
Zero-point vibrational energy (Hartree): 0.15783
Internal energy at 0 K (Hartree): -422.97201
Internal energy at 298.15 K (Hartree): -422.963797
Enthalpy at 298.15 K (Hartree): -422.962852
Free energy at 298.15 K (Hartree): -423.004652
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1827.7567594621
Atomization energy at 298.15 K (kcal/mol): -1839.489922744
Atomization enthalpy at 298.15 K (kcal/mol): -1850.158203253
Atomization free energy at 298.15 K (kcal/mol): -1698.7289863911