Molecule SMILES: CC12CC3OC(CC13)O2
Rotational constants A, B, C (GHz): 2.86627, 1.94348, 1.68618
Dipole moment mu (Debye): 2.0854
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 898.1935
Zero-point vibrational energy (Hartree): 0.161611
Internal energy at 0 K (Hartree): -423.035485
Internal energy at 298.15 K (Hartree): -423.028768
Enthalpy at 298.15 K (Hartree): -423.027824
Free energy at 298.15 K (Hartree): -423.066069
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1867.5878932371
Atomization energy at 298.15 K (kcal/mol): -1880.259809983
Atomization enthalpy at 298.15 K (kcal/mol): -1890.9287180011
Atomization free energy at 298.15 K (kcal/mol): -1737.2687066441