Molecule SMILES: CC(C)C#CCC(=O)C
Rotational constants A, B, C (GHz): 3.77805, 0.59608, 0.58353
Dipole moment mu (Debye): 2.9414
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 2019.0438
Zero-point vibrational energy (Hartree): 0.178436
Internal energy at 0 K (Hartree): -387.096702
Internal energy at 298.15 K (Hartree): -387.085384
Enthalpy at 298.15 K (Hartree): -387.08444
Free energy at 298.15 K (Hartree): -387.135318
Heat capacity at 298.15 K (cal/mol K): 39.132
Atomization energy at 0 K (kcal/mol): -2042.3353445391
Atomization energy at 298.15 K (kcal/mol): -2053.8978253731
Atomization enthalpy at 298.15 K (kcal/mol): -2065.752725401
Atomization free energy at 298.15 K (kcal/mol): -1903.9413721341