Molecule SMILES: CC#CCC#CCC=O
Rotational constants A, B, C (GHz): 4.31662, 0.47464, 0.44838
Dipole moment mu (Debye): 2.8786
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 2388.9844
Zero-point vibrational energy (Hartree): 0.131521
Internal energy at 0 K (Hartree): -384.645783
Internal energy at 298.15 K (Hartree): -384.634789
Enthalpy at 298.15 K (Hartree): -384.633845
Free energy at 298.15 K (Hartree): -384.687746
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1760.0648535961
Atomization energy at 298.15 K (kcal/mol): -1768.2764363701
Atomization enthalpy at 298.15 K (kcal/mol): -1777.759352378
Atomization free energy at 298.15 K (kcal/mol): -1650.5130773581