Molecule SMILES: CN=C(N)n1nnnn1
Rotational constants A, B, C (GHz): 4.70549, 1.13149, 0.91998
Dipole moment mu (Debye): 5.8029
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1196.6942
Zero-point vibrational energy (Hartree): 0.100588
Internal energy at 0 K (Hartree): -462.308902
Internal energy at 298.15 K (Hartree): -462.300635
Enthalpy at 298.15 K (Hartree): -462.29969
Free energy at 298.15 K (Hartree): -462.342533
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1271.939407694
Atomization energy at 298.15 K (kcal/mol): -1279.192784225
Atomization enthalpy at 298.15 K (kcal/mol): -1286.896084709
Atomization free energy at 298.15 K (kcal/mol): -1175.314944365