Molecule SMILES: CC#CC(=O)CCO
Rotational constants A, B, C (GHz): 5.27315, 0.78848, 0.69474
Dipole moment mu (Debye): 2.1369
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1580.6028
Zero-point vibrational energy (Hartree): 0.126924
Internal energy at 0 K (Hartree): -383.727882
Internal energy at 298.15 K (Hartree): -383.717933
Enthalpy at 298.15 K (Hartree): -383.716988
Free energy at 298.15 K (Hartree): -383.766445
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1578.7549131721
Atomization energy at 298.15 K (kcal/mol): -1586.7324350891
Atomization enthalpy at 298.15 K (kcal/mol): -1595.622355092
Atomization free energy at 298.15 K (kcal/mol): -1475.940701067