Molecule SMILES: CCC(O)C#CCC#C
Rotational constants A, B, C (GHz): 4.94442, 0.55911, 0.52096
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 2113.9868
Zero-point vibrational energy (Hartree): 0.155322
Internal energy at 0 K (Hartree): -385.824745
Internal energy at 298.15 K (Hartree): -385.813756
Enthalpy at 298.15 K (Hartree): -385.812812
Free energy at 298.15 K (Hartree): -385.864555
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -1872.0224993401
Atomization energy at 298.15 K (kcal/mol): -1882.014325147
Atomization enthalpy at 298.15 K (kcal/mol): -1892.683233165
Atomization free energy at 298.15 K (kcal/mol): -1747.748734453