Molecule SMILES: c1c(nc(o1)C#N)N
Rotational constants A, B, C (GHz): 6.85909, 1.38347, 1.15256
Dipole moment mu (Debye): 5.5698
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 934.526
Zero-point vibrational energy (Hartree): 0.073831
Internal energy at 0 K (Hartree): -393.615452
Internal energy at 298.15 K (Hartree): -393.608849
Enthalpy at 298.15 K (Hartree): -393.607905
Free energy at 298.15 K (Hartree): -393.646206
Heat capacity at 298.15 K (cal/mol K): 24.063
Atomization energy at 0 K (kcal/mol): -1199.410034947
Atomization energy at 298.15 K (kcal/mol): -1205.04318324
Atomization enthalpy at 298.15 K (kcal/mol): -1210.968750727
Atomization free energy at 298.15 K (kcal/mol): -1124.454712406