Molecule SMILES: C1c2c(nn[nH]2)CN1
Rotational constants A, B, C (GHz): 4.96258, 2.0356, 1.48017
Dipole moment mu (Debye): 4.1792
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 792.3075
Zero-point vibrational energy (Hartree): 0.111847
Internal energy at 0 K (Hartree): -374.881039
Internal energy at 298.15 K (Hartree): -374.87496
Enthalpy at 298.15 K (Hartree): -374.874016
Free energy at 298.15 K (Hartree): -374.911497
Heat capacity at 298.15 K (cal/mol K): 22.775
Atomization energy at 0 K (kcal/mol): -1353.454709321
Atomization energy at 298.15 K (kcal/mol): -1362.082330562
Atomization enthalpy at 298.15 K (kcal/mol): -1369.786886064
Atomization free energy at 298.15 K (kcal/mol): -1258.205118211