Molecule SMILES: C(#N)c1nc(no1)N
Rotational constants A, B, C (GHz): 7.41937, 1.38974, 1.17134
Dipole moment mu (Debye): 4.3437
Isotropic polarizability alpha (Bohr^3): 57.15
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 908.0588
Zero-point vibrational energy (Hartree): 0.061884
Internal energy at 0 K (Hartree): -409.64568
Internal energy at 298.15 K (Hartree): -409.639252
Enthalpy at 298.15 K (Hartree): -409.638308
Free energy at 298.15 K (Hartree): -409.676278
Heat capacity at 298.15 K (cal/mol K): 23.119
Atomization energy at 0 K (kcal/mol): -1069.774205655
Atomization energy at 298.15 K (kcal/mol): -1074.62798777
Atomization enthalpy at 298.15 K (kcal/mol): -1079.960559252
Atomization free energy at 298.15 K (kcal/mol): -1001.098365677