Molecule SMILES: C1OC2OC3C4C2N4C13
Rotational constants A, B, C (GHz): 2.9577, 2.28649, 2.07242
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 758.2801
Zero-point vibrational energy (Hartree): 0.128483
Internal energy at 0 K (Hartree): -437.840854
Internal energy at 298.15 K (Hartree): -437.835392
Enthalpy at 298.15 K (Hartree): -437.834448
Free energy at 298.15 K (Hartree): -437.870413
Heat capacity at 298.15 K (cal/mol K): 23.557
Atomization energy at 0 K (kcal/mol): -1597.1936376281
Atomization energy at 298.15 K (kcal/mol): -1607.986792428
Atomization enthalpy at 298.15 K (kcal/mol): -1616.876712431
Atomization free energy at 298.15 K (kcal/mol): -1485.979590049