Molecule SMILES: CC(=O)C(CC#C)C#C
Rotational constants A, B, C (GHz): 2.15863, 1.23957, 0.91938
Dipole moment mu (Debye): 2.4186
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1305.3998
Zero-point vibrational energy (Hartree): 0.130878
Internal energy at 0 K (Hartree): -384.641241
Internal energy at 298.15 K (Hartree): -384.630932
Enthalpy at 298.15 K (Hartree): -384.629988
Free energy at 298.15 K (Hartree): -384.677238
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -1757.214707718
Atomization energy at 298.15 K (kcal/mol): -1765.856134157
Atomization enthalpy at 298.15 K (kcal/mol): -1775.339050165
Atomization free energy at 298.15 K (kcal/mol): -1643.919212786