Molecule SMILES: CNC(CCO)C#N
Rotational constants A, B, C (GHz): 2.45132, 1.27262, 0.87984
Dipole moment mu (Debye): 3.7795
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1280.2984
Zero-point vibrational energy (Hartree): 0.152643
Internal energy at 0 K (Hartree): -381.109122
Internal energy at 298.15 K (Hartree): -381.099377
Enthalpy at 298.15 K (Hartree): -381.098433
Free energy at 298.15 K (Hartree): -381.144304
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1656.768714579
Atomization energy at 298.15 K (kcal/mol): -1666.650726311
Atomization enthalpy at 298.15 K (kcal/mol): -1676.727265833
Atomization free energy at 298.15 K (kcal/mol): -1538.101742607