Molecule SMILES: C#CCC#CCCC=O
Rotational constants A, B, C (GHz): 5.92799, 0.45927, 0.44478
Dipole moment mu (Debye): 2.1916
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 2349.9222
Zero-point vibrational energy (Hartree): 0.131727
Internal energy at 0 K (Hartree): -384.634158
Internal energy at 298.15 K (Hartree): -384.62369
Enthalpy at 298.15 K (Hartree): -384.622745
Free energy at 298.15 K (Hartree): -384.673338
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1752.7700614711
Atomization energy at 298.15 K (kcal/mol): -1761.311713979
Atomization enthalpy at 298.15 K (kcal/mol): -1770.794002478
Atomization free energy at 298.15 K (kcal/mol): -1641.471927686