Molecule SMILES: CN1C=CC=C1C1CN1
Rotational constants A, B, C (GHz): 2.96271, 1.38632, 1.00902
Dipole moment mu (Debye): 1.1714
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1190.0868
Zero-point vibrational energy (Hartree): 0.161504
Internal energy at 0 K (Hartree): -382.076133
Internal energy at 298.15 K (Hartree): -382.067672
Enthalpy at 298.15 K (Hartree): -382.066728
Free energy at 298.15 K (Hartree): -382.109783
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1868.8956219931
Atomization energy at 298.15 K (kcal/mol): -1880.4731630431
Atomization enthalpy at 298.15 K (kcal/mol): -1891.142071061
Atomization free energy at 298.15 K (kcal/mol): -1740.3962115