Molecule SMILES: C1C2OC3C2C2OC2C13
Rotational constants A, B, C (GHz): 3.57525, 1.83369, 1.72295
Dipole moment mu (Debye): 1.4052
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 833.7385
Zero-point vibrational energy (Hartree): 0.139483
Internal energy at 0 K (Hartree): -421.77423
Internal energy at 298.15 K (Hartree): -421.768615
Enthalpy at 298.15 K (Hartree): -421.767671
Free energy at 298.15 K (Hartree): -421.803906
Heat capacity at 298.15 K (cal/mol K): 24.793
Atomization energy at 0 K (kcal/mol): -1703.9906493561
Atomization energy at 298.15 K (kcal/mol): -1715.5769755321
Atomization enthalpy at 298.15 K (kcal/mol): -1725.05989154
Atomization free energy at 298.15 K (kcal/mol): -1586.4726463631