Molecule SMILES: c1[nH]c2c(n1)c([nH]n2)N
Rotational constants A, B, C (GHz): 3.48772, 1.68223, 1.13763
Dipole moment mu (Debye): 1.0422
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 982.284
Zero-point vibrational energy (Hartree): 0.105571
Internal energy at 0 K (Hartree): -429.068326
Internal energy at 298.15 K (Hartree): -429.061217
Enthalpy at 298.15 K (Hartree): -429.060273
Free energy at 298.15 K (Hartree): -429.099606
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1418.526765112
Atomization energy at 298.15 K (kcal/mol): -1426.508052083
Atomization enthalpy at 298.15 K (kcal/mol): -1434.211980076
Atomization free energy at 298.15 K (kcal/mol): -1321.043241962