Molecule SMILES: CC(CCC#C)C(C)=O
Rotational constants A, B, C (GHz): 3.45643, 0.711, 0.65427
Dipole moment mu (Debye): 2.8206
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1769.3471
Zero-point vibrational energy (Hartree): 0.178319
Internal energy at 0 K (Hartree): -387.084943
Internal energy at 298.15 K (Hartree): -387.07382
Enthalpy at 298.15 K (Hartree): -387.072876
Free energy at 298.15 K (Hartree): -387.122438
Heat capacity at 298.15 K (cal/mol K): 39.146
Atomization energy at 0 K (kcal/mol): -2034.9564662081
Atomization energy at 298.15 K (kcal/mol): -2046.6413112971
Atomization enthalpy at 298.15 K (kcal/mol): -2058.496211325
Atomization free energy at 298.15 K (kcal/mol): -1895.8590562141