Molecule SMILES: CC(O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.39295, 2.05821, 1.5127
Dipole moment mu (Debye): 3.1403
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 781.4962
Zero-point vibrational energy (Hartree): 0.09863
Internal energy at 0 K (Hartree): -344.433172
Internal energy at 298.15 K (Hartree): -344.425428
Enthalpy at 298.15 K (Hartree): -344.424484
Free energy at 298.15 K (Hartree): -344.465061
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1298.0124066441
Atomization energy at 298.15 K (kcal/mol): -1304.707300165
Atomization enthalpy at 298.15 K (kcal/mol): -1311.819487171
Atomization free energy at 298.15 K (kcal/mol): -1213.50827965