Molecule SMILES: c1c[nH]c2c1ccnc2
Rotational constants A, B, C (GHz): 4.03033, 1.64612, 1.16876
Dipole moment mu (Debye): 3.696
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 976.0367
Zero-point vibrational energy (Hartree): 0.117974
Internal energy at 0 K (Hartree): -379.761349
Internal energy at 298.15 K (Hartree): -379.755218
Enthalpy at 298.15 K (Hartree): -379.754274
Free energy at 298.15 K (Hartree): -379.791587
Heat capacity at 298.15 K (cal/mol K): 25.197
Atomization energy at 0 K (kcal/mol): -1672.051068765
Atomization energy at 298.15 K (kcal/mol): -1681.5364948091
Atomization enthalpy at 298.15 K (kcal/mol): -1689.833418807
Atomization free energy at 298.15 K (kcal/mol): -1568.152521108