Molecule SMILES: C1=CC2N=CN3C1C23
Rotational constants A, B, C (GHz): 3.63996, 3.15874, 2.37541
Dipole moment mu (Debye): 1.9896
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 623.7316
Zero-point vibrational energy (Hartree): 0.110574
Internal energy at 0 K (Hartree): -341.559913
Internal energy at 298.15 K (Hartree): -341.554708
Enthalpy at 298.15 K (Hartree): -341.553764
Free energy at 298.15 K (Hartree): -341.588787
Heat capacity at 298.15 K (cal/mol K): 21.673
Atomization energy at 0 K (kcal/mol): -1449.496216789
Atomization energy at 298.15 K (kcal/mol): -1458.673535914
Atomization enthalpy at 298.15 K (kcal/mol): -1466.378091416
Atomization free energy at 298.15 K (kcal/mol): -1353.8688652611