Molecule SMILES: CNc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 5.24624, 1.35248, 1.08612
Dipole moment mu (Debye): 3.1789
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1064.0622
Zero-point vibrational energy (Hartree): 0.132702
Internal energy at 0 K (Hartree): -376.112673
Internal energy at 298.15 K (Hartree): -376.104513
Enthalpy at 298.15 K (Hartree): -376.103568
Free energy at 298.15 K (Hartree): -376.144973
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1498.464509113
Atomization energy at 298.15 K (kcal/mol): -1507.563389613
Atomization enthalpy at 298.15 K (kcal/mol): -1516.453309616
Atomization free energy at 298.15 K (kcal/mol): -1390.999827809