Molecule SMILES: CCCC#CC=O
Rotational constants A, B, C (GHz): 17.85427, 0.79445, 0.77145
Dipole moment mu (Debye): 4.091
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1425.7222
Zero-point vibrational energy (Hartree): 0.122698
Internal energy at 0 K (Hartree): -308.505512
Internal energy at 298.15 K (Hartree): -308.496962
Enthalpy at 298.15 K (Hartree): -308.496017
Free energy at 298.15 K (Hartree): -308.540212
Heat capacity at 298.15 K (cal/mol K): 27.774
Atomization energy at 0 K (kcal/mol): -1479.739640553
Atomization energy at 298.15 K (kcal/mol): -1487.706494817
Atomization enthalpy at 298.15 K (kcal/mol): -1496.004046324
Atomization free energy at 298.15 K (kcal/mol): -1383.884503258