Molecule SMILES: NC1=COC=NC1=N
Rotational constants A, B, C (GHz): 3.50432, 2.36297, 1.41312
Dipole moment mu (Debye): 2.6547
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 805.45
Zero-point vibrational energy (Hartree): 0.098352
Internal energy at 0 K (Hartree): -394.808279
Internal energy at 298.15 K (Hartree): -394.801798
Enthalpy at 298.15 K (Hartree): -394.800853
Free energy at 298.15 K (Hartree): -394.838714
Heat capacity at 298.15 K (cal/mol K): 25.066
Atomization energy at 0 K (kcal/mol): -1320.0680929761
Atomization energy at 298.15 K (kcal/mol): -1327.554902855
Atomization enthalpy at 298.15 K (kcal/mol): -1334.665834843
Atomization free energy at 298.15 K (kcal/mol): -1231.541633292