Molecule SMILES: OC12CC3C4OC1C2C34
Rotational constants A, B, C (GHz): 3.22063, 1.85852, 1.62675
Dipole moment mu (Debye): 0.6063
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 865.4112
Zero-point vibrational energy (Hartree): 0.138338
Internal energy at 0 K (Hartree): -421.805711
Internal energy at 298.15 K (Hartree): -421.799387
Enthalpy at 298.15 K (Hartree): -421.798443
Free energy at 298.15 K (Hartree): -421.835916
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1723.745260185
Atomization energy at 298.15 K (kcal/mol): -1734.88668248
Atomization enthalpy at 298.15 K (kcal/mol): -1744.369598488
Atomization free energy at 298.15 K (kcal/mol): -1606.5592094531