Molecule SMILES: C1C2C=CC3=CN=C1N23
Rotational constants A, B, C (GHz): 3.02049, 2.49163, 1.55117
Dipole moment mu (Debye): 3.2321
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 815.701
Zero-point vibrational energy (Hartree): 0.116288
Internal energy at 0 K (Hartree): -379.617964
Internal energy at 298.15 K (Hartree): -379.612172
Enthalpy at 298.15 K (Hartree): -379.611228
Free energy at 298.15 K (Hartree): -379.647802
Heat capacity at 298.15 K (cal/mol K): 24.06
Atomization energy at 0 K (kcal/mol): -1582.0756908
Atomization energy at 298.15 K (kcal/mol): -1591.7738423951
Atomization enthalpy at 298.15 K (kcal/mol): -1600.070766393
Atomization free energy at 298.15 K (kcal/mol): -1477.9261395431