Molecule SMILES: CN1N=CC(C)=CC1=N
Rotational constants A, B, C (GHz): 3.26539, 1.36045, 0.97189
Dipole moment mu (Debye): 2.8043
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1212.6364
Zero-point vibrational energy (Hartree): 0.148803
Internal energy at 0 K (Hartree): -398.15322
Internal energy at 298.15 K (Hartree): -398.144675
Enthalpy at 298.15 K (Hartree): -398.14373
Free energy at 298.15 K (Hartree): -398.186311
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1768.664236932
Atomization energy at 298.15 K (kcal/mol): -1779.299886973
Atomization enthalpy at 298.15 K (kcal/mol): -1789.375171477
Atomization free energy at 298.15 K (kcal/mol): -1646.191422875