Molecule SMILES: Cn1c(cnc1O)C#N
Rotational constants A, B, C (GHz): 3.46607, 1.34192, 0.97332
Dipole moment mu (Debye): 4.21
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1113.968
Zero-point vibrational energy (Hartree): 0.10242
Internal energy at 0 K (Hartree): -432.928124
Internal energy at 298.15 K (Hartree): -432.919843
Enthalpy at 298.15 K (Hartree): -432.918899
Free energy at 298.15 K (Hartree): -432.962347
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -1491.423858133
Atomization energy at 298.15 K (kcal/mol): -1498.670332065
Atomization enthalpy at 298.15 K (kcal/mol): -1506.374260058
Atomization free energy at 298.15 K (kcal/mol): -1396.147284136