Molecule SMILES: CCC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.5539, 1.35081, 1.30071
Dipole moment mu (Debye): 1.8353
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1065.0245
Zero-point vibrational energy (Hartree): 0.161159
Internal energy at 0 K (Hartree): -423.016163
Internal energy at 298.15 K (Hartree): -423.008915
Enthalpy at 298.15 K (Hartree): -423.00797
Free energy at 298.15 K (Hartree): -423.048041
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1855.4631643391
Atomization energy at 298.15 K (kcal/mol): -1867.8018738061
Atomization enthalpy at 298.15 K (kcal/mol): -1878.470154315
Atomization free energy at 298.15 K (kcal/mol): -1725.9559743921