Molecule SMILES: CC(NCCCO)C#N
Rotational constants A, B, C (GHz): 4.51407, 0.52911, 0.48871
Dipole moment mu (Debye): 5.4831
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 2192.5707
Zero-point vibrational energy (Hartree): 0.180856
Internal energy at 0 K (Hartree): -420.40304
Internal energy at 298.15 K (Hartree): -420.391938
Enthalpy at 298.15 K (Hartree): -420.390994
Free energy at 298.15 K (Hartree): -420.440765
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -1937.014233979
Atomization energy at 298.15 K (kcal/mol): -1948.711001739
Atomization enthalpy at 298.15 K (kcal/mol): -1960.565901767
Atomization free energy at 298.15 K (kcal/mol): -1797.444937217