Molecule SMILES: CC#CCC(O)CC#C
Rotational constants A, B, C (GHz): 5.35676, 0.58832, 0.55896
Dipole moment mu (Debye): 1.5937
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1989.1204
Zero-point vibrational energy (Hartree): 0.154706
Internal energy at 0 K (Hartree): -385.830731
Internal energy at 298.15 K (Hartree): -385.8195
Enthalpy at 298.15 K (Hartree): -385.818555
Free energy at 298.15 K (Hartree): -385.868805
Heat capacity at 298.15 K (cal/mol K): 38.618
Atomization energy at 0 K (kcal/mol): -1875.7787682141
Atomization energy at 298.15 K (kcal/mol): -1885.6187368431
Atomization enthalpy at 298.15 K (kcal/mol): -1896.287017352
Atomization free energy at 298.15 K (kcal/mol): -1750.4156477031