Molecule SMILES: CC#CC(=O)CC(=O)C
Rotational constants A, B, C (GHz): 2.88466, 0.84761, 0.70905
Dipole moment mu (Debye): 2.2044
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1618.3185
Zero-point vibrational energy (Hartree): 0.131374
Internal energy at 0 K (Hartree): -421.84068
Internal energy at 298.15 K (Hartree): -421.829983
Enthalpy at 298.15 K (Hartree): -421.829039
Free energy at 298.15 K (Hartree): -421.8807
Heat capacity at 298.15 K (cal/mol K): 35.181
Atomization energy at 0 K (kcal/mol): -1745.6886224061
Atomization energy at 298.15 K (kcal/mol): -1754.0859478441
Atomization enthalpy at 298.15 K (kcal/mol): -1763.5688638521
Atomization free energy at 298.15 K (kcal/mol): -1634.661572509