Molecule SMILES: CN1C2C3NC2(C#N)C13
Rotational constants A, B, C (GHz): 2.43389, 1.89268, 1.22433
Dipole moment mu (Debye): 3.424
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1000.0016
Zero-point vibrational energy (Hartree): 0.124685
Internal energy at 0 K (Hartree): -396.814213
Internal energy at 298.15 K (Hartree): -396.806806
Enthalpy at 298.15 K (Hartree): -396.805862
Free energy at 298.15 K (Hartree): -396.845952
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1556.276913283
Atomization energy at 298.15 K (kcal/mol): -1565.849563078
Atomization enthalpy at 298.15 K (kcal/mol): -1574.739483081
Atomization free energy at 298.15 K (kcal/mol): -1446.32666883