Molecule SMILES: c1c(cn[nH]1)OCC#N
Rotational constants A, B, C (GHz): 7.52996, 0.77149, 0.70289
Dipole moment mu (Debye): 3.5038
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1469.4571
Zero-point vibrational energy (Hartree): 0.102452
Internal energy at 0 K (Hartree): -432.871731
Internal energy at 298.15 K (Hartree): -432.863869
Enthalpy at 298.15 K (Hartree): -432.862924
Free energy at 298.15 K (Hartree): -432.905384
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1456.0367430961
Atomization energy at 298.15 K (kcal/mol): -1463.546143299
Atomization enthalpy at 298.15 K (kcal/mol): -1471.249443783
Atomization free energy at 298.15 K (kcal/mol): -1360.402488969