Molecule SMILES: OC1C2OC3CCC2C13
Rotational constants A, B, C (GHz): 3.61161, 1.58632, 1.46324
Dipole moment mu (Debye): 1.9839
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 952.5142
Zero-point vibrational energy (Hartree): 0.163022
Internal energy at 0 K (Hartree): -423.018762
Internal energy at 298.15 K (Hartree): -423.012182
Enthalpy at 298.15 K (Hartree): -423.011238
Free energy at 298.15 K (Hartree): -423.049361
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1857.09406023
Atomization energy at 298.15 K (kcal/mol): -1869.851945709
Atomization enthalpy at 298.15 K (kcal/mol): -1880.520853727
Atomization free energy at 298.15 K (kcal/mol): -1726.784286272