Molecule SMILES: c1c(c(n[nH]1)O)CC#N
Rotational constants A, B, C (GHz): 3.39338, 1.15284, 0.86504
Dipole moment mu (Debye): 3.0871
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1223.0942
Zero-point vibrational energy (Hartree): 0.102586
Internal energy at 0 K (Hartree): -432.903894
Internal energy at 298.15 K (Hartree): -432.895863
Enthalpy at 298.15 K (Hartree): -432.894919
Free energy at 298.15 K (Hartree): -432.937706
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1476.219315063
Atomization energy at 298.15 K (kcal/mol): -1483.6226662451
Atomization enthalpy at 298.15 K (kcal/mol): -1491.326594238
Atomization free energy at 298.15 K (kcal/mol): -1380.684834867