Molecule SMILES: Cc1c(nc(o1)N)C#N
Rotational constants A, B, C (GHz): 3.00841, 1.31713, 0.92204
Dipole moment mu (Debye): 6.0965
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1185.1754
Zero-point vibrational energy (Hartree): 0.10176
Internal energy at 0 K (Hartree): -432.929305
Internal energy at 298.15 K (Hartree): -432.921068
Enthalpy at 298.15 K (Hartree): -432.920123
Free energy at 298.15 K (Hartree): -432.962111
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1492.164946262
Atomization energy at 298.15 K (kcal/mol): -1499.43903059
Atomization enthalpy at 298.15 K (kcal/mol): -1507.142331074
Atomization free energy at 298.15 K (kcal/mol): -1395.999192012