Molecule SMILES: C1C=CC2N=CN3C1C23
Rotational constants A, B, C (GHz): 2.77626, 2.1991, 1.69794
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 845.5879
Zero-point vibrational energy (Hartree): 0.140118
Internal energy at 0 K (Hartree): -380.85982
Internal energy at 298.15 K (Hartree): -380.853638
Enthalpy at 298.15 K (Hartree): -380.852694
Free energy at 298.15 K (Hartree): -380.890063
Heat capacity at 298.15 K (cal/mol K): 25.915
Atomization energy at 0 K (kcal/mol): -1733.49988759
Atomization energy at 298.15 K (kcal/mol): -1744.730416163
Atomization enthalpy at 298.15 K (kcal/mol): -1754.213332171
Atomization free energy at 298.15 K (kcal/mol): -1616.233515706