Molecule SMILES: c1nc(no1)N=CN
Rotational constants A, B, C (GHz): 8.39175, 1.20328, 1.06563
Dipole moment mu (Debye): 3.325
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1020.5852
Zero-point vibrational energy (Hartree): 0.085339
Internal energy at 0 K (Hartree): -410.846057
Internal energy at 298.15 K (Hartree): -410.839151
Enthalpy at 298.15 K (Hartree): -410.838206
Free energy at 298.15 K (Hartree): -410.877504
Heat capacity at 298.15 K (cal/mol K): 24.235
Atomization energy at 0 K (kcal/mol): -1195.169956634
Atomization energy at 298.15 K (kcal/mol): -1201.500894935
Atomization enthalpy at 298.15 K (kcal/mol): -1208.018830918
Atomization free energy at 298.15 K (kcal/mol): -1113.655910025