Molecule SMILES: CCC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.52403, 1.7752, 1.38357
Dipole moment mu (Debye): 4.655
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 958.8751
Zero-point vibrational energy (Hartree): 0.114992
Internal energy at 0 K (Hartree): -362.631215
Internal energy at 298.15 K (Hartree): -362.62183
Enthalpy at 298.15 K (Hartree): -362.620886
Free energy at 298.15 K (Hartree): -362.665186
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1506.1671820881
Atomization energy at 298.15 K (kcal/mol): -1513.610066337
Atomization enthalpy at 298.15 K (kcal/mol): -1521.907617844
Atomization free energy at 298.15 K (kcal/mol): -1407.104846294