Molecule SMILES: OC12C3CC4OC1C4C23
Rotational constants A, B, C (GHz): 3.02853, 1.89105, 1.65907
Dipole moment mu (Debye): 1.3112
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 865.9265
Zero-point vibrational energy (Hartree): 0.137867
Internal energy at 0 K (Hartree): -421.776093
Internal energy at 298.15 K (Hartree): -421.76973
Enthalpy at 298.15 K (Hartree): -421.768785
Free energy at 298.15 K (Hartree): -421.806379
Heat capacity at 298.15 K (cal/mol K): 27.127
Atomization energy at 0 K (kcal/mol): -1705.1596986231
Atomization energy at 298.15 K (kcal/mol): -1716.276648067
Atomization enthalpy at 298.15 K (kcal/mol): -1725.758936566
Atomization free energy at 298.15 K (kcal/mol): -1588.0244761201