Molecule SMILES: C1C=Cc2c(nn[nH]2)N1
Rotational constants A, B, C (GHz): 3.78919, 1.63271, 1.16145
Dipole moment mu (Debye): 4.2289
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 984.407
Zero-point vibrational energy (Hartree): 0.11713
Internal energy at 0 K (Hartree): -412.990754
Internal energy at 298.15 K (Hartree): -412.984161
Enthalpy at 298.15 K (Hartree): -412.983216
Free energy at 298.15 K (Hartree): -413.02165
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1518.453808308
Atomization energy at 298.15 K (kcal/mol): -1527.648070176
Atomization enthalpy at 298.15 K (kcal/mol): -1535.944366665
Atomization free energy at 298.15 K (kcal/mol): -1414.351947735