Molecule SMILES: CCC(O)C(O)C#CC
Rotational constants A, B, C (GHz): 3.13011, 0.76593, 0.65153
Dipole moment mu (Debye): 0.8889
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1790.5019
Zero-point vibrational energy (Hartree): 0.178213
Internal energy at 0 K (Hartree): -424.199836
Internal energy at 298.15 K (Hartree): -424.187966
Enthalpy at 298.15 K (Hartree): -424.187021
Free energy at 298.15 K (Hartree): -424.240285
Heat capacity at 298.15 K (cal/mol K): 40.648
Atomization energy at 0 K (kcal/mol): -1970.3770049821
Atomization energy at 298.15 K (kcal/mol): -1981.592473339
Atomization enthalpy at 298.15 K (kcal/mol): -1993.446745858
Atomization free energy at 298.15 K (kcal/mol): -1832.877232902