Molecule SMILES: c1c2c(cncn2)on1
Rotational constants A, B, C (GHz): 4.2089, 1.71998, 1.22101
Dipole moment mu (Debye): 0.3844
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 897.6851
Zero-point vibrational energy (Hartree): 0.081556
Internal energy at 0 K (Hartree): -431.693953
Internal energy at 298.15 K (Hartree): -431.688381
Enthalpy at 298.15 K (Hartree): -431.687437
Free energy at 298.15 K (Hartree): -431.72393
Heat capacity at 298.15 K (cal/mol K): 21.797
Atomization energy at 0 K (kcal/mol): -1344.8220680081
Atomization energy at 298.15 K (kcal/mol): -1351.9913583331
Atomization enthalpy at 298.15 K (kcal/mol): -1358.509294316
Atomization free energy at 298.15 K (kcal/mol): -1260.252052569