Molecule SMILES: OC1C2C(C#N)N2C1=N
Rotational constants A, B, C (GHz): 2.19823, 1.63914, 1.56866
Dipole moment mu (Debye): 5.7939
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 942.91
Zero-point vibrational energy (Hartree): 0.1006
Internal energy at 0 K (Hartree): -432.815264
Internal energy at 298.15 K (Hartree): -432.807349
Enthalpy at 298.15 K (Hartree): -432.806405
Free energy at 298.15 K (Hartree): -432.84786
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1420.6031923931
Atomization energy at 298.15 K (kcal/mol): -1428.0793346191
Atomization enthalpy at 298.15 K (kcal/mol): -1435.783262612
Atomization free energy at 298.15 K (kcal/mol): -1324.3056612531