Molecule SMILES: CNc1ccn(c1)C
Rotational constants A, B, C (GHz): 6.40419, 1.22701, 1.04965
Dipole moment mu (Debye): 1.5817
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.165
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1143.7345
Zero-point vibrational energy (Hartree): 0.154634
Internal energy at 0 K (Hartree): -344.005267
Internal energy at 298.15 K (Hartree): -343.996642
Enthalpy at 298.15 K (Hartree): -343.995698
Free energy at 298.15 K (Hartree): -344.039402
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1728.274620147
Atomization energy at 298.15 K (kcal/mol): -1738.860069468
Atomization enthalpy at 298.15 K (kcal/mol): -1748.93660899
Atomization free energy at 298.15 K (kcal/mol): -1609.206669924