Molecule SMILES: Cc1c(noc1N)C#N
Rotational constants A, B, C (GHz): 3.3132, 1.30526, 0.94257
Dipole moment mu (Debye): 6.696
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1154.9165
Zero-point vibrational energy (Hartree): 0.10089
Internal energy at 0 K (Hartree): -432.880973
Internal energy at 298.15 K (Hartree): -432.872438
Enthalpy at 298.15 K (Hartree): -432.871494
Free energy at 298.15 K (Hartree): -432.91458
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1461.836181274
Atomization energy at 298.15 K (kcal/mol): -1468.92326792
Atomization enthalpy at 298.15 K (kcal/mol): -1476.627195913
Atomization free energy at 298.15 K (kcal/mol): -1366.173061733