Molecule SMILES: CC(C)COC(=O)C#C
Rotational constants A, B, C (GHz): 3.69974, 0.76785, 0.67101
Dipole moment mu (Debye): 2.1112
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1690.2716
Zero-point vibrational energy (Hartree): 0.155608
Internal energy at 0 K (Hartree): -423.028326
Internal energy at 298.15 K (Hartree): -423.017885
Enthalpy at 298.15 K (Hartree): -423.016941
Free energy at 298.15 K (Hartree): -423.064847
Heat capacity at 298.15 K (cal/mol K): 36.727
Atomization energy at 0 K (kcal/mol): -1863.0955563061
Atomization energy at 298.15 K (kcal/mol): -1873.430629536
Atomization enthalpy at 298.15 K (kcal/mol): -1884.099537554
Atomization free energy at 298.15 K (kcal/mol): -1736.501890646