Molecule SMILES: c1cnc(nc1O)C#N
Rotational constants A, B, C (GHz): 3.52508, 1.31038, 0.95528
Dipole moment mu (Debye): 5.1175
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1106.7588
Zero-point vibrational energy (Hartree): 0.08019
Internal energy at 0 K (Hartree): -431.74211
Internal energy at 298.15 K (Hartree): -431.735326
Enthalpy at 298.15 K (Hartree): -431.734382
Free energy at 298.15 K (Hartree): -431.773572
Heat capacity at 298.15 K (cal/mol K): 25.228
Atomization energy at 0 K (kcal/mol): -1375.041018921
Atomization energy at 298.15 K (kcal/mol): -1381.449768338
Atomization enthalpy at 298.15 K (kcal/mol): -1387.967704321
Atomization free energy at 298.15 K (kcal/mol): -1291.402854347