Molecule SMILES: O=COC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.93151, 0.8761, 0.85998
Dipole moment mu (Debye): 3.1785
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1292.1298
Zero-point vibrational energy (Hartree): 0.111407
Internal energy at 0 K (Hartree): -457.67847
Internal energy at 298.15 K (Hartree): -457.67125
Enthalpy at 298.15 K (Hartree): -457.670306
Free energy at 298.15 K (Hartree): -457.711419
Heat capacity at 298.15 K (cal/mol K): 26.601
Atomization energy at 0 K (kcal/mol): -1507.5671546671
Atomization energy at 298.15 K (kcal/mol): -1516.368595901
Atomization enthalpy at 298.15 K (kcal/mol): -1524.665519899
Atomization free energy at 298.15 K (kcal/mol): -1405.2179267311