Molecule SMILES: CN1N=CC=C(O)C1=N
Rotational constants A, B, C (GHz): 2.50678, 1.84008, 1.06817
Dipole moment mu (Debye): 3.5506
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1069.2088
Zero-point vibrational energy (Hartree): 0.126089
Internal energy at 0 K (Hartree): -434.082189
Internal energy at 298.15 K (Hartree): -434.074295
Enthalpy at 298.15 K (Hartree): -434.073351
Free energy at 298.15 K (Hartree): -434.114432
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1587.758412304
Atomization energy at 298.15 K (kcal/mol): -1597.024837707
Atomization enthalpy at 298.15 K (kcal/mol): -1605.91475771
Atomization free energy at 298.15 K (kcal/mol): -1477.868408715