Molecule SMILES: CCC(O)CC#CC=O
Rotational constants A, B, C (GHz): 6.25958, 0.51687, 0.49569
Dipole moment mu (Debye): 4.4444
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 2181.2274
Zero-point vibrational energy (Hartree): 0.155449
Internal energy at 0 K (Hartree): -423.007638
Internal energy at 298.15 K (Hartree): -422.996704
Enthalpy at 298.15 K (Hartree): -422.99576
Free energy at 298.15 K (Hartree): -423.045927
Heat capacity at 298.15 K (cal/mol K): 36.953
Atomization energy at 0 K (kcal/mol): -1850.1136501141
Atomization energy at 298.15 K (kcal/mol): -1860.1393614071
Atomization enthalpy at 298.15 K (kcal/mol): -1870.808269425
Atomization free energy at 298.15 K (kcal/mol): -1724.629420366