Molecule SMILES: c1c[nH]c2c1nccn2
Rotational constants A, B, C (GHz): 3.97659, 1.76721, 1.22349
Dipole moment mu (Debye): 2.5485
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 929.8871
Zero-point vibrational energy (Hartree): 0.106193
Internal energy at 0 K (Hartree): -395.812867
Internal energy at 298.15 K (Hartree): -395.806965
Enthalpy at 298.15 K (Hartree): -395.806021
Free energy at 298.15 K (Hartree): -395.842921
Heat capacity at 298.15 K (cal/mol K): 24.126
Atomization energy at 0 K (kcal/mol): -1555.774906083
Atomization energy at 298.15 K (kcal/mol): -1564.514851435
Atomization enthalpy at 298.15 K (kcal/mol): -1572.218779428
Atomization free energy at 298.15 K (kcal/mol): -1458.138270737