Molecule SMILES: c1cc2cn[nH]c2nc1
Rotational constants A, B, C (GHz): 4.05208, 1.70104, 1.19809
Dipole moment mu (Debye): 1.5641
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 942.6627
Zero-point vibrational energy (Hartree): 0.106665
Internal energy at 0 K (Hartree): -395.80321
Internal energy at 298.15 K (Hartree): -395.797342
Enthalpy at 298.15 K (Hartree): -395.796398
Free energy at 298.15 K (Hartree): -395.833288
Heat capacity at 298.15 K (cal/mol K): 23.804
Atomization energy at 0 K (kcal/mol): -1549.71505167
Atomization energy at 298.15 K (kcal/mol): -1558.476332328
Atomization enthalpy at 298.15 K (kcal/mol): -1566.180260321
Atomization free energy at 298.15 K (kcal/mol): -1452.09347654