Molecule SMILES: C1C2C3OCCOC2C13
Rotational constants A, B, C (GHz): 3.01305, 1.80235, 1.35917
Dipole moment mu (Debye): 0.292
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.1031
HOMO-LUMO gap (Hartree): 0.3456
Electronic spatial extent r2 (Bohr^2): 972.4806
Zero-point vibrational energy (Hartree): 0.162456
Internal energy at 0 K (Hartree): -422.965183
Internal energy at 298.15 K (Hartree): -422.958496
Enthalpy at 298.15 K (Hartree): -422.957551
Free energy at 298.15 K (Hartree): -422.996056
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1823.4727555191
Atomization energy at 298.15 K (kcal/mol): -1836.1634975351
Atomization enthalpy at 298.15 K (kcal/mol): -1846.8317780441
Atomization free energy at 298.15 K (kcal/mol): -1693.334919027