Molecule SMILES: OCC12CC(O1)C21CC1
Rotational constants A, B, C (GHz): 2.94682, 1.33018, 1.16637
Dipole moment mu (Debye): 2.2034
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1129.5365
Zero-point vibrational energy (Hartree): 0.158267
Internal energy at 0 K (Hartree): -422.929302
Internal energy at 298.15 K (Hartree): -422.921001
Enthalpy at 298.15 K (Hartree): -422.920057
Free energy at 298.15 K (Hartree): -422.962104
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1800.9571050901
Atomization energy at 298.15 K (kcal/mol): -1812.6350475801
Atomization enthalpy at 298.15 K (kcal/mol): -1823.303955598
Atomization free energy at 298.15 K (kcal/mol): -1672.029733459