Molecule SMILES: C1C2NC2C2=C1C=CN2
Rotational constants A, B, C (GHz): 3.89486, 1.55701, 1.21083
Dipole moment mu (Debye): 2.3467
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1005.5234
Zero-point vibrational energy (Hartree): 0.140518
Internal energy at 0 K (Hartree): -380.879167
Internal energy at 298.15 K (Hartree): -380.872605
Enthalpy at 298.15 K (Hartree): -380.871661
Free energy at 298.15 K (Hartree): -380.909839
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1745.640304213
Atomization energy at 298.15 K (kcal/mol): -1756.6323793661
Atomization enthalpy at 298.15 K (kcal/mol): -1766.115295374
Atomization free energy at 298.15 K (kcal/mol): -1628.64313369