Molecule SMILES: c1c(nc([nH]1)O)CC#N
Rotational constants A, B, C (GHz): 6.06966, 0.89046, 0.78025
Dipole moment mu (Debye): 4.0532
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1340.3322
Zero-point vibrational energy (Hartree): 0.102445
Internal energy at 0 K (Hartree): -432.927481
Internal energy at 298.15 K (Hartree): -432.919517
Enthalpy at 298.15 K (Hartree): -432.918572
Free energy at 298.15 K (Hartree): -432.960719
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1491.020369846
Atomization energy at 298.15 K (kcal/mol): -1498.465764131
Atomization enthalpy at 298.15 K (kcal/mol): -1506.169064615
Atomization free energy at 298.15 K (kcal/mol): -1395.125699484