Molecule SMILES: c1c(nn[nH]1)C#N
Rotational constants A, B, C (GHz): 9.8387, 2.01251, 1.67076
Dipole moment mu (Debye): 6.2918
Isotropic polarizability alpha (Bohr^3): 51.18
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 652.2035
Zero-point vibrational energy (Hartree): 0.057746
Internal energy at 0 K (Hartree): -334.424572
Internal energy at 298.15 K (Hartree): -334.419394
Enthalpy at 298.15 K (Hartree): -334.41845
Free energy at 298.15 K (Hartree): -334.453624
Heat capacity at 298.15 K (cal/mol K): 18.221
Atomization energy at 0 K (kcal/mol): -971.550849394
Atomization energy at 298.15 K (kcal/mol): -976.300465015
Atomization enthalpy at 298.15 K (kcal/mol): -981.040668001
Atomization free energy at 298.15 K (kcal/mol): -911.288022579