Molecule SMILES: COC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 3.37603, 1.6648, 1.44364
Dipole moment mu (Debye): 0.7588
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 938.0013
Zero-point vibrational energy (Hartree): 0.135827
Internal energy at 0 K (Hartree): -421.721089
Internal energy at 298.15 K (Hartree): -421.714038
Enthalpy at 298.15 K (Hartree): -421.713094
Free energy at 298.15 K (Hartree): -421.752742
Heat capacity at 298.15 K (cal/mol K): 27.826
Atomization energy at 0 K (kcal/mol): -1670.6441935871
Atomization energy at 298.15 K (kcal/mol): -1681.3294168391
Atomization enthalpy at 298.15 K (kcal/mol): -1690.812332847
Atomization free energy at 298.15 K (kcal/mol): -1554.3667758871