Molecule SMILES: CC1CN2C1=CC=C2N
Rotational constants A, B, C (GHz): 3.36997, 1.3186, 1.02159
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1198.4547
Zero-point vibrational energy (Hartree): 0.161034
Internal energy at 0 K (Hartree): -382.071308
Internal energy at 298.15 K (Hartree): -382.06268
Enthalpy at 298.15 K (Hartree): -382.061736
Free energy at 298.15 K (Hartree): -382.104882
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1865.867891068
Atomization energy at 298.15 K (kcal/mol): -1877.3406381151
Atomization enthalpy at 298.15 K (kcal/mol): -1888.009546133
Atomization free energy at 298.15 K (kcal/mol): -1737.320789891