Molecule SMILES: CC#CC(C)C(=O)C#C
Rotational constants A, B, C (GHz): 1.96036, 1.156, 0.80299
Dipole moment mu (Debye): 2.9361
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1459.4564
Zero-point vibrational energy (Hartree): 0.131154
Internal energy at 0 K (Hartree): -384.647557
Internal energy at 298.15 K (Hartree): -384.636744
Enthalpy at 298.15 K (Hartree): -384.6358
Free energy at 298.15 K (Hartree): -384.686371
Heat capacity at 298.15 K (cal/mol K): 36.438
Atomization energy at 0 K (kcal/mol): -1761.1780545621
Atomization energy at 298.15 K (kcal/mol): -1769.5032164651
Atomization enthalpy at 298.15 K (kcal/mol): -1778.986132473
Atomization free energy at 298.15 K (kcal/mol): -1649.6502524831