Molecule SMILES: OC12CC3C1OCC23O
Rotational constants A, B, C (GHz): 2.16556, 2.0044, 1.73237
Dipole moment mu (Debye): 2.6316
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 898.1845
Zero-point vibrational energy (Hartree): 0.136061
Internal energy at 0 K (Hartree): -458.912057
Internal energy at 298.15 K (Hartree): -458.904577
Enthalpy at 298.15 K (Hartree): -458.903633
Free energy at 298.15 K (Hartree): -458.943378
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1653.8024795361
Atomization energy at 298.15 K (kcal/mol): -1664.217873918
Atomization enthalpy at 298.15 K (kcal/mol): -1673.700789926
Atomization free energy at 298.15 K (kcal/mol): -1537.060705176