Molecule SMILES: C1OC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.98859, 2.45531, 2.226
Dipole moment mu (Debye): 1.2231
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 682.029
Zero-point vibrational energy (Hartree): 0.134123
Internal energy at 0 K (Hartree): -383.713539
Internal energy at 298.15 K (Hartree): -383.708239
Enthalpy at 298.15 K (Hartree): -383.707295
Free energy at 298.15 K (Hartree): -383.742653
Heat capacity at 298.15 K (cal/mol K): 22.511
Atomization energy at 0 K (kcal/mol): -1569.7545515851
Atomization energy at 298.15 K (kcal/mol): -1580.649362843
Atomization enthalpy at 298.15 K (kcal/mol): -1589.539910355
Atomization free energy at 298.15 K (kcal/mol): -1461.0110069391