Molecule SMILES: CC(C#C)C(C)C(C)=O
Rotational constants A, B, C (GHz): 1.89573, 1.41699, 0.975
Dipole moment mu (Debye): 2.4516
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1317.9319
Zero-point vibrational energy (Hartree): 0.178012
Internal energy at 0 K (Hartree): -387.086319
Internal energy at 298.15 K (Hartree): -387.075235
Enthalpy at 298.15 K (Hartree): -387.074291
Free energy at 298.15 K (Hartree): -387.122857
Heat capacity at 298.15 K (cal/mol K): 39.766
Atomization energy at 0 K (kcal/mol): -2035.8199185921
Atomization energy at 298.15 K (kcal/mol): -2047.5292365321
Atomization enthalpy at 298.15 K (kcal/mol): -2059.38413656
Atomization free energy at 298.15 K (kcal/mol): -1896.1219824851