Molecule SMILES: c1cc2cnoc2nc1
Rotational constants A, B, C (GHz): 4.08411, 1.71943, 1.21001
Dipole moment mu (Debye): 4.4783
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 922.7243
Zero-point vibrational energy (Hartree): 0.093546
Internal energy at 0 K (Hartree): -415.653578
Internal energy at 298.15 K (Hartree): -415.647925
Enthalpy at 298.15 K (Hartree): -415.646981
Free energy at 298.15 K (Hartree): -415.683556
Heat capacity at 298.15 K (cal/mol K): 22.656
Atomization energy at 0 K (kcal/mol): -1468.090563477
Atomization energy at 298.15 K (kcal/mol): -1476.098205826
Atomization enthalpy at 298.15 K (kcal/mol): -1483.209137814
Atomization free energy at 298.15 K (kcal/mol): -1377.14380158