Molecule SMILES: CCC(=O)C(=O)C#CC
Rotational constants A, B, C (GHz): 3.78842, 0.779, 0.6539
Dipole moment mu (Debye): 1.5974
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1718.7259
Zero-point vibrational energy (Hartree): 0.131278
Internal energy at 0 K (Hartree): -421.836218
Internal energy at 298.15 K (Hartree): -421.825373
Enthalpy at 298.15 K (Hartree): -421.824429
Free energy at 298.15 K (Hartree): -421.875289
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1742.888677248
Atomization energy at 298.15 K (kcal/mol): -1751.193131354
Atomization enthalpy at 298.15 K (kcal/mol): -1760.676047362
Atomization free energy at 298.15 K (kcal/mol): -1631.26612131