Molecule SMILES: c1c(n(cn1)CC#N)O
Rotational constants A, B, C (GHz): 3.01718, 1.29068, 1.03558
Dipole moment mu (Debye): 3.5806
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1113.7098
Zero-point vibrational energy (Hartree): 0.10197
Internal energy at 0 K (Hartree): -432.898597
Internal energy at 298.15 K (Hartree): -432.890468
Enthalpy at 298.15 K (Hartree): -432.889524
Free energy at 298.15 K (Hartree): -432.932466
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1472.89539989
Atomization energy at 298.15 K (kcal/mol): -1480.23725519
Atomization enthalpy at 298.15 K (kcal/mol): -1487.941183183
Atomization free energy at 298.15 K (kcal/mol): -1377.396687707