Molecule SMILES: CC(CO)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.51676, 1.09139, 0.94475
Dipole moment mu (Debye): 0.3327
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1344.1041
Zero-point vibrational energy (Hartree): 0.177917
Internal energy at 0 K (Hartree): -424.185555
Internal energy at 298.15 K (Hartree): -424.174314
Enthalpy at 298.15 K (Hartree): -424.17337
Free energy at 298.15 K (Hartree): -424.221315
Heat capacity at 298.15 K (cal/mol K): 41.429
Atomization energy at 0 K (kcal/mol): -1961.4155489531
Atomization energy at 298.15 K (kcal/mol): -1973.025720471
Atomization enthalpy at 298.15 K (kcal/mol): -1984.880620499
Atomization free energy at 298.15 K (kcal/mol): -1820.973387172