Molecule SMILES: CC#CC(=O)OC
Rotational constants A, B, C (GHz): 8.61868, 1.21327, 1.07791
Dipole moment mu (Debye): 2.2415
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1066.4659
Zero-point vibrational energy (Hartree): 0.099338
Internal energy at 0 K (Hartree): -344.459234
Internal energy at 298.15 K (Hartree): -344.450882
Enthalpy at 298.15 K (Hartree): -344.449937
Free energy at 298.15 K (Hartree): -344.49433
Heat capacity at 298.15 K (cal/mol K): 26.489
Atomization energy at 0 K (kcal/mol): -1314.366546202
Atomization energy at 298.15 K (kcal/mol): -1320.679914251
Atomization enthalpy at 298.15 K (kcal/mol): -1327.791473748
Atomization free energy at 298.15 K (kcal/mol): -1231.874840571