Molecule SMILES: CCC(C#C)C(=O)CC
Rotational constants A, B, C (GHz): 2.47963, 1.02879, 0.76965
Dipole moment mu (Debye): 1.9886
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1547.8372
Zero-point vibrational energy (Hartree): 0.178269
Internal energy at 0 K (Hartree): -387.087081
Internal energy at 298.15 K (Hartree): -387.075997
Enthalpy at 298.15 K (Hartree): -387.075053
Free energy at 298.15 K (Hartree): -387.124468
Heat capacity at 298.15 K (cal/mol K): 39.17
Atomization energy at 0 K (kcal/mol): -2036.2980804501
Atomization energy at 298.15 K (kcal/mol): -2048.0073983901
Atomization enthalpy at 298.15 K (kcal/mol): -2059.862298418
Atomization free energy at 298.15 K (kcal/mol): -1897.1328994841