Molecule SMILES: OC12CC3OC(CC1)C23
Rotational constants A, B, C (GHz): 2.62542, 1.9468, 1.45052
Dipole moment mu (Debye): 1.3429
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 946.9686
Zero-point vibrational energy (Hartree): 0.160738
Internal energy at 0 K (Hartree): -423.006698
Internal energy at 298.15 K (Hartree): -422.999365
Enthalpy at 298.15 K (Hartree): -422.998421
Free energy at 298.15 K (Hartree): -423.038529
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1849.523791654
Atomization energy at 298.15 K (kcal/mol): -1861.809162856
Atomization enthalpy at 298.15 K (kcal/mol): -1872.478070874
Atomization free energy at 298.15 K (kcal/mol): -1719.987108784