Molecule SMILES: CNc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 5.25726, 1.34808, 1.09288
Dipole moment mu (Debye): 2.8888
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1063.197
Zero-point vibrational energy (Hartree): 0.132561
Internal energy at 0 K (Hartree): -376.112088
Internal energy at 298.15 K (Hartree): -376.103797
Enthalpy at 298.15 K (Hartree): -376.102853
Free energy at 298.15 K (Hartree): -376.14477
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1498.097416348
Atomization energy at 298.15 K (kcal/mol): -1507.114093169
Atomization enthalpy at 298.15 K (kcal/mol): -1516.004640681
Atomization free energy at 298.15 K (kcal/mol): -1390.872443482