Molecule SMILES: CC(=O)C1CC(C1)C#C
Rotational constants A, B, C (GHz): 4.76298, 0.84457, 0.80297
Dipole moment mu (Debye): 2.6636
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1465.0801
Zero-point vibrational energy (Hartree): 0.156814
Internal energy at 0 K (Hartree): -385.869694
Internal energy at 298.15 K (Hartree): -385.860111
Enthalpy at 298.15 K (Hartree): -385.859167
Free energy at 298.15 K (Hartree): -385.904961
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1900.228401381
Atomization energy at 298.15 K (kcal/mol): -1911.102504842
Atomization enthalpy at 298.15 K (kcal/mol): -1921.77141286
Atomization free energy at 298.15 K (kcal/mol): -1773.103863107