Molecule SMILES: CNc1cc(n[nH]1)NC
Rotational constants A, B, C (GHz): 3.35014, 1.01981, 0.79621
Dipole moment mu (Debye): 2.8953
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1445.7449
Zero-point vibrational energy (Hartree): 0.160739
Internal energy at 0 K (Hartree): -415.393649
Internal energy at 298.15 K (Hartree): -415.383988
Enthalpy at 298.15 K (Hartree): -415.383044
Free energy at 298.15 K (Hartree): -415.42844
Heat capacity at 298.15 K (cal/mol K): 34.752
Atomization energy at 0 K (kcal/mol): -1770.588807035
Atomization energy at 298.15 K (kcal/mol): -1781.412082267
Atomization enthalpy at 298.15 K (kcal/mol): -1792.080990285
Atomization free energy at 298.15 K (kcal/mol): -1642.1891704731