Molecule SMILES: OC12C3OC11COC2C31
Rotational constants A, B, C (GHz): 2.67669, 2.12838, 1.77301
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 814.6603
Zero-point vibrational energy (Hartree): 0.112404
Internal energy at 0 K (Hartree): -457.626555
Internal energy at 298.15 K (Hartree): -457.620034
Enthalpy at 298.15 K (Hartree): -457.61909
Free energy at 298.15 K (Hartree): -457.657064
Heat capacity at 298.15 K (cal/mol K): 26.692
Atomization energy at 0 K (kcal/mol): -1474.9900249321
Atomization energy at 298.15 K (kcal/mol): -1484.230094957
Atomization enthalpy at 298.15 K (kcal/mol): -1492.527018955
Atomization free energy at 298.15 K (kcal/mol): -1371.109675036