Molecule SMILES: CC(CC(O)C#C)C#N
Rotational constants A, B, C (GHz): 2.71045, 0.88291, 0.82067
Dipole moment mu (Debye): 4.8432
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1477.6309
Zero-point vibrational energy (Hartree): 0.144693
Internal energy at 0 K (Hartree): -401.928992
Internal energy at 298.15 K (Hartree): -401.91868
Enthalpy at 298.15 K (Hartree): -401.917736
Free energy at 298.15 K (Hartree): -401.964747
Heat capacity at 298.15 K (cal/mol K): 36.728
Atomization energy at 0 K (kcal/mol): -1788.8342587191
Atomization energy at 298.15 K (kcal/mol): -1798.361727866
Atomization enthalpy at 298.15 K (kcal/mol): -1808.437639879
Atomization free energy at 298.15 K (kcal/mol): -1668.393318804