Molecule SMILES: c1c(nc[nH]1)OCC#N
Rotational constants A, B, C (GHz): 7.5482, 0.79773, 0.72472
Dipole moment mu (Debye): 6.583
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1437.9602
Zero-point vibrational energy (Hartree): 0.102378
Internal energy at 0 K (Hartree): -432.900215
Internal energy at 298.15 K (Hartree): -432.892326
Enthalpy at 298.15 K (Hartree): -432.891381
Free energy at 298.15 K (Hartree): -432.933957
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1473.910709452
Atomization energy at 298.15 K (kcal/mol): -1481.403166912
Atomization enthalpy at 298.15 K (kcal/mol): -1489.106467396
Atomization free energy at 298.15 K (kcal/mol): -1378.332303626