Molecule SMILES: CC(=O)CC#CC(=O)C
Rotational constants A, B, C (GHz): 4.67029, 0.62622, 0.55785
Dipole moment mu (Debye): 4.0341
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1932.6212
Zero-point vibrational energy (Hartree): 0.130641
Internal energy at 0 K (Hartree): -421.839193
Internal energy at 298.15 K (Hartree): -421.828318
Enthalpy at 298.15 K (Hartree): -421.827374
Free energy at 298.15 K (Hartree): -421.879208
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -1744.7555165231
Atomization energy at 298.15 K (kcal/mol): -1753.0411453591
Atomization enthalpy at 298.15 K (kcal/mol): -1762.524061367
Atomization free energy at 298.15 K (kcal/mol): -1633.725329081