Molecule SMILES: CCC#CCC(=O)C
Rotational constants A, B, C (GHz): 5.46107, 0.80677, 0.72272
Dipole moment mu (Debye): 2.2758
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1595.3131
Zero-point vibrational energy (Hartree): 0.14998
Internal energy at 0 K (Hartree): -347.80625
Internal energy at 298.15 K (Hartree): -347.796026
Enthalpy at 298.15 K (Hartree): -347.795082
Free energy at 298.15 K (Hartree): -347.846095
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1764.264771333
Atomization energy at 298.15 K (kcal/mol): -1773.8474612721
Atomization enthalpy at 298.15 K (kcal/mol): -1783.924000794
Atomization free energy at 298.15 K (kcal/mol): -1649.1400876661