Molecule SMILES: Cc1nc(c(o1)C#N)N
Rotational constants A, B, C (GHz): 2.91913, 1.34266, 0.92549
Dipole moment mu (Debye): 4.2544
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1189.5107
Zero-point vibrational energy (Hartree): 0.101645
Internal energy at 0 K (Hartree): -432.928447
Internal energy at 298.15 K (Hartree): -432.920084
Enthalpy at 298.15 K (Hartree): -432.91914
Free energy at 298.15 K (Hartree): -432.961739
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1491.62654354
Atomization energy at 298.15 K (kcal/mol): -1498.821561734
Atomization enthalpy at 298.15 K (kcal/mol): -1506.5254897271
Atomization free energy at 298.15 K (kcal/mol): -1395.765758664