Molecule SMILES: CNc1cccn1C
Rotational constants A, B, C (GHz): 3.29711, 1.90767, 1.31552
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 962.6239
Zero-point vibrational energy (Hartree): 0.155153
Internal energy at 0 K (Hartree): -344.007864
Internal energy at 298.15 K (Hartree): -343.99954
Enthalpy at 298.15 K (Hartree): -343.998596
Free energy at 298.15 K (Hartree): -344.040884
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1729.90426102
Atomization energy at 298.15 K (kcal/mol): -1740.6785905501
Atomization enthalpy at 298.15 K (kcal/mol): -1750.755130072
Atomization free energy at 298.15 K (kcal/mol): -1610.136638262