Molecule SMILES: c1nc(=O)nc(o1)C#N
Rotational constants A, B, C (GHz): 3.89816, 1.29777, 0.97363
Dipole moment mu (Debye): 4.135
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2976
LUMO energy (Hartree): -0.1162
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1059.9773
Zero-point vibrational energy (Hartree): 0.054745
Internal energy at 0 K (Hartree): -467.641679
Internal energy at 298.15 K (Hartree): -467.634747
Enthalpy at 298.15 K (Hartree): -467.633803
Free energy at 298.15 K (Hartree): -467.674471
Heat capacity at 298.15 K (cal/mol K): 23.83
Atomization energy at 0 K (kcal/mol): -1175.6864296931
Atomization energy at 298.15 K (kcal/mol): -1180.224574781
Atomization enthalpy at 298.15 K (kcal/mol): -1185.556518754
Atomization free energy at 298.15 K (kcal/mol): -1105.997790189