Molecule SMILES: CN1C=CC(=N1)C1CN1
Rotational constants A, B, C (GHz): 3.91927, 1.10625, 0.92457
Dipole moment mu (Debye): 3.756
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1280.6178
Zero-point vibrational energy (Hartree): 0.150007
Internal energy at 0 K (Hartree): -398.125164
Internal energy at 298.15 K (Hartree): -398.116798
Enthalpy at 298.15 K (Hartree): -398.115853
Free energy at 298.15 K (Hartree): -398.159535
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1751.058844428
Atomization energy at 298.15 K (kcal/mol): -1761.8068185801
Atomization enthalpy at 298.15 K (kcal/mol): -1771.882103084
Atomization free energy at 298.15 K (kcal/mol): -1629.389241891