Molecule SMILES: CCCC#CC(O)C#N
Rotational constants A, B, C (GHz): 4.10711, 0.54783, 0.50637
Dipole moment mu (Debye): 4.3867
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 2167.5664
Zero-point vibrational energy (Hartree): 0.145166
Internal energy at 0 K (Hartree): -401.928167
Internal energy at 298.15 K (Hartree): -401.917545
Enthalpy at 298.15 K (Hartree): -401.916601
Free energy at 298.15 K (Hartree): -401.967171
Heat capacity at 298.15 K (cal/mol K): 36.102
Atomization energy at 0 K (kcal/mol): -1788.316563794
Atomization energy at 298.15 K (kcal/mol): -1797.6495051511
Atomization enthalpy at 298.15 K (kcal/mol): -1807.725417164
Atomization free energy at 298.15 K (kcal/mol): -1669.9144006201