Molecule SMILES: CC(CC#C)C#CC=O
Rotational constants A, B, C (GHz): 4.70357, 0.59878, 0.549
Dipole moment mu (Debye): 3.3768
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1926.9294
Zero-point vibrational energy (Hartree): 0.131963
Internal energy at 0 K (Hartree): -384.638605
Internal energy at 298.15 K (Hartree): -384.628194
Enthalpy at 298.15 K (Hartree): -384.62725
Free energy at 298.15 K (Hartree): -384.675883
Heat capacity at 298.15 K (cal/mol K): 35.495
Atomization energy at 0 K (kcal/mol): -1755.560593994
Atomization energy at 298.15 K (kcal/mol): -1764.1380145151
Atomization enthalpy at 298.15 K (kcal/mol): -1773.620930523
Atomization free energy at 298.15 K (kcal/mol): -1643.0689380911