Molecule SMILES: c1cn2c(n1)[nH]c(n2)N
Rotational constants A, B, C (GHz): 5.43868, 1.36306, 1.09236
Dipole moment mu (Debye): 4.2151
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1024.2165
Zero-point vibrational energy (Hartree): 0.10519
Internal energy at 0 K (Hartree): -429.075153
Internal energy at 298.15 K (Hartree): -429.068325
Enthalpy at 298.15 K (Hartree): -429.067381
Free energy at 298.15 K (Hartree): -429.106073
Heat capacity at 298.15 K (cal/mol K): 26.79
Atomization energy at 0 K (kcal/mol): -1422.810769055
Atomization energy at 298.15 K (kcal/mol): -1430.968386055
Atomization enthalpy at 298.15 K (kcal/mol): -1438.672314048
Atomization free energy at 298.15 K (kcal/mol): -1325.101342665