Molecule SMILES: OC12CCC3OCC1C23
Rotational constants A, B, C (GHz): 2.80765, 1.77904, 1.4155
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 964.1727
Zero-point vibrational energy (Hartree): 0.161733
Internal energy at 0 K (Hartree): -423.024548
Internal energy at 298.15 K (Hartree): -423.017329
Enthalpy at 298.15 K (Hartree): -423.016385
Free energy at 298.15 K (Hartree): -423.055902
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1860.724827304
Atomization energy at 298.15 K (kcal/mol): -1873.081734532
Atomization enthalpy at 298.15 K (kcal/mol): -1883.75064255
Atomization free energy at 298.15 K (kcal/mol): -1730.888822641