Molecule SMILES: c1cncc2c1n[nH]n2
Rotational constants A, B, C (GHz): 4.14466, 1.70725, 1.20917
Dipole moment mu (Debye): 2.1339
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 918.1903
Zero-point vibrational energy (Hartree): 0.095255
Internal energy at 0 K (Hartree): -411.829261
Internal energy at 298.15 K (Hartree): -411.823662
Enthalpy at 298.15 K (Hartree): -411.822718
Free energy at 298.15 K (Hartree): -411.859208
Heat capacity at 298.15 K (cal/mol K): 22.313
Atomization energy at 0 K (kcal/mol): -1417.458117285
Atomization energy at 298.15 K (kcal/mol): -1425.499017611
Atomization enthalpy at 298.15 K (kcal/mol): -1432.609949599
Atomization free energy at 298.15 K (kcal/mol): -1326.131712443