Molecule SMILES: CCC#CC(O)CC#C
Rotational constants A, B, C (GHz): 4.21954, 0.60179, 0.54062
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 2038.8799
Zero-point vibrational energy (Hartree): 0.155436
Internal energy at 0 K (Hartree): -385.828433
Internal energy at 298.15 K (Hartree): -385.817427
Enthalpy at 298.15 K (Hartree): -385.816483
Free energy at 298.15 K (Hartree): -385.86633
Heat capacity at 298.15 K (cal/mol K): 38.303
Atomization energy at 0 K (kcal/mol): -1874.3367525321
Atomization energy at 298.15 K (kcal/mol): -1884.3179106861
Atomization enthalpy at 298.15 K (kcal/mol): -1894.986818704
Atomization free energy at 298.15 K (kcal/mol): -1748.8625629281