Molecule SMILES: OC12C3NC1C(=N)OC23
Rotational constants A, B, C (GHz): 3.04422, 1.57163, 1.51346
Dipole moment mu (Debye): 2.6293
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 918.7074
Zero-point vibrational energy (Hartree): 0.114525
Internal energy at 0 K (Hartree): -453.894942
Internal energy at 298.15 K (Hartree): -453.888165
Enthalpy at 298.15 K (Hartree): -453.887221
Free energy at 298.15 K (Hartree): -453.925925
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1482.5301730761
Atomization energy at 298.15 K (kcal/mol): -1491.6089732881
Atomization enthalpy at 298.15 K (kcal/mol): -1499.905897286
Atomization free energy at 298.15 K (kcal/mol): -1378.5870722801