Molecule SMILES: CCCC#CC#CCO
Rotational constants A, B, C (GHz): 11.99537, 0.36734, 0.3596
Dipole moment mu (Debye): 1.4459
Isotropic polarizability alpha (Bohr^3): 102.74
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 2991.3901
Zero-point vibrational energy (Hartree): 0.156655
Internal energy at 0 K (Hartree): -385.842071
Internal energy at 298.15 K (Hartree): -385.831032
Enthalpy at 298.15 K (Hartree): -385.830088
Free energy at 298.15 K (Hartree): -385.880489
Heat capacity at 298.15 K (cal/mol K): 37.179
Atomization energy at 0 K (kcal/mol): -1882.894720274
Atomization energy at 298.15 K (kcal/mol): -1892.8551706311
Atomization enthalpy at 298.15 K (kcal/mol): -1903.524078649
Atomization free energy at 298.15 K (kcal/mol): -1757.7474628591