Molecule SMILES: c1c-2ncnc2ocn1
Rotational constants A, B, C (GHz): 4.11443, 1.80386, 1.25405
Dipole moment mu (Debye): 2.2523
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 880.4525
Zero-point vibrational energy (Hartree): 0.08202
Internal energy at 0 K (Hartree): -431.71401
Internal energy at 298.15 K (Hartree): -431.708418
Enthalpy at 298.15 K (Hartree): -431.707474
Free energy at 298.15 K (Hartree): -431.743988
Heat capacity at 298.15 K (cal/mol K): 21.73
Atomization energy at 0 K (kcal/mol): -1357.408016021
Atomization energy at 298.15 K (kcal/mol): -1364.564756166
Atomization enthalpy at 298.15 K (kcal/mol): -1371.082692149
Atomization free energy at 298.15 K (kcal/mol): -1272.838628091