Molecule SMILES: CC#CCCC#CC=O
Rotational constants A, B, C (GHz): 15.42482, 0.39139, 0.38442
Dipole moment mu (Debye): 4.1729
Isotropic polarizability alpha (Bohr^3): 91.48
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 2691.2477
Zero-point vibrational energy (Hartree): 0.132121
Internal energy at 0 K (Hartree): -384.649171
Internal energy at 298.15 K (Hartree): -384.638203
Enthalpy at 298.15 K (Hartree): -384.637259
Free energy at 298.15 K (Hartree): -384.68923
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1762.1908540881
Atomization energy at 298.15 K (kcal/mol): -1770.4187520961
Atomization enthalpy at 298.15 K (kcal/mol): -1779.901668104
Atomization free energy at 298.15 K (kcal/mol): -1651.4443007141