Molecule SMILES: CC(O)C#CCCC#N
Rotational constants A, B, C (GHz): 6.31628, 0.47904, 0.45829
Dipole moment mu (Debye): 3.3177
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 2299.6876
Zero-point vibrational energy (Hartree): 0.145294
Internal energy at 0 K (Hartree): -401.93752
Internal energy at 298.15 K (Hartree): -401.926936
Enthalpy at 298.15 K (Hartree): -401.925992
Free energy at 298.15 K (Hartree): -401.975635
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1794.1856554711
Atomization energy at 298.15 K (kcal/mol): -1803.5424421701
Atomization enthalpy at 298.15 K (kcal/mol): -1813.618354183
Atomization free energy at 298.15 K (kcal/mol): -1675.225636796