Molecule SMILES: COC(C)(C#C)C(C)=O
Rotational constants A, B, C (GHz): 1.88205, 1.53961, 1.24612
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1154.8684
Zero-point vibrational energy (Hartree): 0.153276
Internal energy at 0 K (Hartree): -422.99699
Internal energy at 298.15 K (Hartree): -422.986013
Enthalpy at 298.15 K (Hartree): -422.985069
Free energy at 298.15 K (Hartree): -423.032958
Heat capacity at 298.15 K (cal/mol K): 38.878
Atomization energy at 0 K (kcal/mol): -1843.4319342821
Atomization energy at 298.15 K (kcal/mol): -1853.430662688
Atomization enthalpy at 298.15 K (kcal/mol): -1864.099570706
Atomization free energy at 298.15 K (kcal/mol): -1716.4912561451