Molecule SMILES: c1[nH]c2c(n1)nc(o2)N
Rotational constants A, B, C (GHz): 5.44367, 1.36045, 1.08988
Dipole moment mu (Debye): 4.8666
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1010.073
Zero-point vibrational energy (Hartree): 0.092742
Internal energy at 0 K (Hartree): -448.955185
Internal energy at 298.15 K (Hartree): -448.948352
Enthalpy at 298.15 K (Hartree): -448.947408
Free energy at 298.15 K (Hartree): -448.986321
Heat capacity at 298.15 K (cal/mol K): 26.156
Atomization energy at 0 K (kcal/mol): -1359.800707838
Atomization energy at 298.15 K (kcal/mol): -1367.066634549
Atomization enthalpy at 298.15 K (kcal/mol): -1374.177566537
Atomization free energy at 298.15 K (kcal/mol): -1268.964387525