Molecule SMILES: CNc1ccc(n1C)N
Rotational constants A, B, C (GHz): 3.01013, 1.27022, 0.96036
Dipole moment mu (Debye): 1.0208
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1268.8934
Zero-point vibrational energy (Hartree): 0.171805
Internal energy at 0 K (Hartree): -399.347228
Internal energy at 298.15 K (Hartree): -399.33732
Enthalpy at 298.15 K (Hartree): -399.336376
Free energy at 298.15 K (Hartree): -399.382302
Heat capacity at 298.15 K (cal/mol K): 35.941
Atomization energy at 0 K (kcal/mol): -1890.06338309
Atomization energy at 298.15 K (kcal/mol): -1901.620843852
Atomization enthalpy at 298.15 K (kcal/mol): -1912.882747875
Atomization free energy at 298.15 K (kcal/mol): -1755.463957608