Molecule SMILES: CCC(=O)C(O)C#CC
Rotational constants A, B, C (GHz): 2.1067, 0.9749, 0.72744
Dipole moment mu (Debye): 3.2481
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1616.6808
Zero-point vibrational energy (Hartree): 0.155029
Internal energy at 0 K (Hartree): -423.023177
Internal energy at 298.15 K (Hartree): -423.012059
Enthalpy at 298.15 K (Hartree): -423.011114
Free energy at 298.15 K (Hartree): -423.062259
Heat capacity at 298.15 K (cal/mol K): 37.498
Atomization energy at 0 K (kcal/mol): -1859.864512465
Atomization energy at 298.15 K (kcal/mol): -1869.774762102
Atomization enthalpy at 298.15 K (kcal/mol): -1880.443042611
Atomization free energy at 298.15 K (kcal/mol): -1734.877897354