Molecule SMILES: c1cc2c[nH]nc2nc1
Rotational constants A, B, C (GHz): 4.00257, 1.71975, 1.20291
Dipole moment mu (Debye): 4.3572
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 940.8777
Zero-point vibrational energy (Hartree): 0.106712
Internal energy at 0 K (Hartree): -395.790949
Internal energy at 298.15 K (Hartree): -395.785175
Enthalpy at 298.15 K (Hartree): -395.784231
Free energy at 298.15 K (Hartree): -395.820948
Heat capacity at 298.15 K (cal/mol K): 23.638
Atomization energy at 0 K (kcal/mol): -1542.021163821
Atomization energy at 298.15 K (kcal/mol): -1550.841430325
Atomization enthalpy at 298.15 K (kcal/mol): -1558.545358318
Atomization free energy at 298.15 K (kcal/mol): -1444.35001548