Molecule SMILES: OC1C(NC1=N)C1CO1
Rotational constants A, B, C (GHz): 3.19091, 1.15907, 0.97414
Dipole moment mu (Debye): 3.8969
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1217.2019
Zero-point vibrational energy (Hartree): 0.135434
Internal energy at 0 K (Hartree): -455.099987
Internal energy at 298.15 K (Hartree): -455.091298
Enthalpy at 298.15 K (Hartree): -455.090353
Free energy at 298.15 K (Hartree): -455.133929
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1610.855136067
Atomization energy at 298.15 K (kcal/mol): -1620.511244559
Atomization enthalpy at 298.15 K (kcal/mol): -1629.993533058
Atomization free energy at 298.15 K (kcal/mol): -1495.39787263