Molecule SMILES: C#CCC1=CCC(=O)C1
Rotational constants A, B, C (GHz): 3.5859, 0.95486, 0.81756
Dipole moment mu (Debye): 2.6217
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1383.6396
Zero-point vibrational energy (Hartree): 0.134062
Internal energy at 0 K (Hartree): -384.691535
Internal energy at 298.15 K (Hartree): -384.682854
Enthalpy at 298.15 K (Hartree): -384.68191
Free energy at 298.15 K (Hartree): -384.725747
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1788.774645364
Atomization energy at 298.15 K (kcal/mol): -1798.437656455
Atomization enthalpy at 298.15 K (kcal/mol): -1807.920572463
Atomization free energy at 298.15 K (kcal/mol): -1674.359046867