Molecule SMILES: C1C2C3OC4OCC13C24
Rotational constants A, B, C (GHz): 3.22937, 2.14064, 1.73135
Dipole moment mu (Debye): 2.5007
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 819.2316
Zero-point vibrational energy (Hartree): 0.139533
Internal energy at 0 K (Hartree): -421.764882
Internal energy at 298.15 K (Hartree): -421.759208
Enthalpy at 298.15 K (Hartree): -421.758264
Free energy at 298.15 K (Hartree): -421.794586
Heat capacity at 298.15 K (cal/mol K): 24.733
Atomization energy at 0 K (kcal/mol): -1698.1246952241
Atomization energy at 298.15 K (kcal/mol): -1709.673998369
Atomization enthalpy at 298.15 K (kcal/mol): -1719.156914377
Atomization free energy at 298.15 K (kcal/mol): -1580.624262483