Molecule SMILES: C1OC2C11NC22COC12
Rotational constants A, B, C (GHz): 3.21195, 1.87238, 1.51736
Dipole moment mu (Debye): 1.5037
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 873.5296
Zero-point vibrational energy (Hartree): 0.126842
Internal energy at 0 K (Hartree): -437.810987
Internal energy at 298.15 K (Hartree): -437.804477
Enthalpy at 298.15 K (Hartree): -437.803533
Free energy at 298.15 K (Hartree): -437.841494
Heat capacity at 298.15 K (cal/mol K): 26.922
Atomization energy at 0 K (kcal/mol): -1578.4518263251
Atomization energy at 298.15 K (kcal/mol): -1588.5873516931
Atomization enthalpy at 298.15 K (kcal/mol): -1597.477271696
Atomization free energy at 298.15 K (kcal/mol): -1467.8326572781