Molecule SMILES: C1C2OC3COC3C12
Rotational constants A, B, C (GHz): 3.80725, 2.37643, 1.92718
Dipole moment mu (Debye): 1.1726
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 731.9231
Zero-point vibrational energy (Hartree): 0.132375
Internal energy at 0 K (Hartree): -383.701336
Internal energy at 298.15 K (Hartree): -383.695307
Enthalpy at 298.15 K (Hartree): -383.694363
Free energy at 298.15 K (Hartree): -383.731492
Heat capacity at 298.15 K (cal/mol K): 24.058
Atomization energy at 0 K (kcal/mol): -1562.0970592581
Atomization energy at 298.15 K (kcal/mol): -1572.534416455
Atomization enthalpy at 298.15 K (kcal/mol): -1581.424963967
Atomization free energy at 298.15 K (kcal/mol): -1454.00737899