Molecule SMILES: CC(C#N)C1=CON=C1
Rotational constants A, B, C (GHz): 3.32532, 1.1703, 0.9217
Dipole moment mu (Debye): 3.205
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1207.6642
Zero-point vibrational energy (Hartree): 0.113099
Internal energy at 0 K (Hartree): -416.814986
Internal energy at 298.15 K (Hartree): -416.806923
Enthalpy at 298.15 K (Hartree): -416.805979
Free energy at 298.15 K (Hartree): -416.84861
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1569.032916235
Atomization energy at 298.15 K (kcal/mol): -1577.305367382
Atomization enthalpy at 298.15 K (kcal/mol): -1585.60229138
Atomization free energy at 298.15 K (kcal/mol): -1467.00309038