Molecule SMILES: CC1OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.88983, 1.90789, 1.71807
Dipole moment mu (Debye): 1.6373
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 789.3548
Zero-point vibrational energy (Hartree): 0.131039
Internal energy at 0 K (Hartree): -383.672461
Internal energy at 298.15 K (Hartree): -383.666244
Enthalpy at 298.15 K (Hartree): -383.6653
Free energy at 298.15 K (Hartree): -383.702597
Heat capacity at 298.15 K (cal/mol K): 24.935
Atomization energy at 0 K (kcal/mol): -1543.9777368831
Atomization energy at 298.15 K (kcal/mol): -1554.297122388
Atomization enthalpy at 298.15 K (kcal/mol): -1563.1876699
Atomization free energy at 298.15 K (kcal/mol): -1435.875506435