Molecule SMILES: CNc1ccc(cn1)N
Rotational constants A, B, C (GHz): 4.97645, 0.99384, 0.83653
Dipole moment mu (Debye): 1.4803
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1367.7564
Zero-point vibrational energy (Hartree): 0.150027
Internal energy at 0 K (Hartree): -398.188075
Internal energy at 298.15 K (Hartree): -398.179445
Enthalpy at 298.15 K (Hartree): -398.178501
Free energy at 298.15 K (Hartree): -398.221184
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1790.536063127
Atomization energy at 298.15 K (kcal/mol): -1801.118374903
Atomization enthalpy at 298.15 K (kcal/mol): -1811.194286916
Atomization free energy at 298.15 K (kcal/mol): -1668.074544232