Molecule SMILES: CC(C#N)C(O)CC#N
Rotational constants A, B, C (GHz): 3.50517, 0.84215, 0.77682
Dipole moment mu (Debye): 5.4802
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.306
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1456.8177
Zero-point vibrational energy (Hartree): 0.134173
Internal energy at 0 K (Hartree): -418.032542
Internal energy at 298.15 K (Hartree): -418.022547
Enthalpy at 298.15 K (Hartree): -418.021603
Free energy at 298.15 K (Hartree): -418.06819
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1705.208644325
Atomization energy at 298.15 K (kcal/mol): -1714.045853572
Atomization enthalpy at 298.15 K (kcal/mol): -1723.52876958
Atomization free energy at 298.15 K (kcal/mol): -1591.077934914