Molecule SMILES: CC12CC3OC3CC1O2
Rotational constants A, B, C (GHz): 3.03838, 1.56239, 1.27415
Dipole moment mu (Debye): 3.3175
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1044.0832
Zero-point vibrational energy (Hartree): 0.159722
Internal energy at 0 K (Hartree): -423.011333
Internal energy at 298.15 K (Hartree): -423.00359
Enthalpy at 298.15 K (Hartree): -423.002646
Free energy at 298.15 K (Hartree): -423.043162
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1852.432295869
Atomization energy at 298.15 K (kcal/mol): -1864.460388381
Atomization enthalpy at 298.15 K (kcal/mol): -1875.1292963991
Atomization free energy at 298.15 K (kcal/mol): -1722.894357981