Molecule SMILES: c1c2c(cncn2)n[nH]1
Rotational constants A, B, C (GHz): 4.14826, 1.72296, 1.21734
Dipole moment mu (Debye): 3.7225
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 913.6341
Zero-point vibrational energy (Hartree): 0.095075
Internal energy at 0 K (Hartree): -411.8384
Internal energy at 298.15 K (Hartree): -411.832745
Enthalpy at 298.15 K (Hartree): -411.831801
Free energy at 298.15 K (Hartree): -411.868379
Heat capacity at 298.15 K (cal/mol K): 22.561
Atomization energy at 0 K (kcal/mol): -1423.192922036
Atomization energy at 298.15 K (kcal/mol): -1431.198681858
Atomization enthalpy at 298.15 K (kcal/mol): -1438.309613846
Atomization free energy at 298.15 K (kcal/mol): -1331.886597482