Molecule SMILES: C1C2OC11CCCOC21
Rotational constants A, B, C (GHz): 3.04379, 1.7214, 1.38895
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 972.5696
Zero-point vibrational energy (Hartree): 0.161417
Internal energy at 0 K (Hartree): -422.956031
Internal energy at 298.15 K (Hartree): -422.949227
Enthalpy at 298.15 K (Hartree): -422.948283
Free energy at 298.15 K (Hartree): -422.986818
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1817.7297931511
Atomization energy at 298.15 K (kcal/mol): -1830.3471166141
Atomization enthalpy at 298.15 K (kcal/mol): -1841.016024632
Atomization free energy at 298.15 K (kcal/mol): -1687.5379908851