Molecule SMILES: CC1=NC(=CN1)C1CN1
Rotational constants A, B, C (GHz): 3.92095, 1.08428, 0.90951
Dipole moment mu (Debye): 4.718
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1298.6888
Zero-point vibrational energy (Hartree): 0.149916
Internal energy at 0 K (Hartree): -398.153229
Internal energy at 298.15 K (Hartree): -398.14484
Enthalpy at 298.15 K (Hartree): -398.143896
Free energy at 298.15 K (Hartree): -398.186909
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1768.669884513
Atomization energy at 298.15 K (kcal/mol): -1779.403425958
Atomization enthalpy at 298.15 K (kcal/mol): -1789.479337971
Atomization free energy at 298.15 K (kcal/mol): -1646.566673257