Molecule SMILES: OCC12CC3CC(O1)C23
Rotational constants A, B, C (GHz): 3.66421, 1.3798, 1.24995
Dipole moment mu (Debye): 2.4381
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1054.7031
Zero-point vibrational energy (Hartree): 0.160311
Internal energy at 0 K (Hartree): -422.974243
Internal energy at 298.15 K (Hartree): -422.966739
Enthalpy at 298.15 K (Hartree): -422.965795
Free energy at 298.15 K (Hartree): -423.006255
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1829.1579870591
Atomization energy at 298.15 K (kcal/mol): -1841.3360542221
Atomization enthalpy at 298.15 K (kcal/mol): -1852.00496224
Atomization free energy at 298.15 K (kcal/mol): -1699.7348833181