Molecule SMILES: CNc1ccc(nc1)N
Rotational constants A, B, C (GHz): 4.80953, 1.00476, 0.83825
Dipole moment mu (Debye): 1.9867
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1362.2748
Zero-point vibrational energy (Hartree): 0.150346
Internal energy at 0 K (Hartree): -398.187201
Internal energy at 298.15 K (Hartree): -398.178776
Enthalpy at 298.15 K (Hartree): -398.177831
Free energy at 298.15 K (Hartree): -398.219988
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1789.987620261
Atomization energy at 298.15 K (kcal/mol): -1800.6985713821
Atomization enthalpy at 298.15 K (kcal/mol): -1810.773855886
Atomization free energy at 298.15 K (kcal/mol): -1667.324043468