Molecule SMILES: c1c(nno1)OCC#N
Rotational constants A, B, C (GHz): 7.80165, 0.79236, 0.72255
Dipole moment mu (Debye): 1.7085
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1403.5333
Zero-point vibrational energy (Hartree): 0.076815
Internal energy at 0 K (Hartree): -468.765821
Internal energy at 298.15 K (Hartree): -468.758196
Enthalpy at 298.15 K (Hartree): -468.757252
Free energy at 298.15 K (Hartree): -468.799544
Heat capacity at 298.15 K (cal/mol K): 25.998
Atomization energy at 0 K (kcal/mol): -1253.2440320571
Atomization energy at 298.15 K (kcal/mol): -1259.124418896
Atomization enthalpy at 298.15 K (kcal/mol): -1265.642354879
Atomization free energy at 298.15 K (kcal/mol): -1170.7686416601