Molecule SMILES: CCC#CC(=O)COC
Rotational constants A, B, C (GHz): 3.4864, 0.60183, 0.51988
Dipole moment mu (Debye): 4.579
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 2130.8165
Zero-point vibrational energy (Hartree): 0.155278
Internal energy at 0 K (Hartree): -423.002235
Internal energy at 298.15 K (Hartree): -422.991222
Enthalpy at 298.15 K (Hartree): -422.990278
Free energy at 298.15 K (Hartree): -423.041477
Heat capacity at 298.15 K (cal/mol K): 36.442
Atomization energy at 0 K (kcal/mol): -1846.7232189871
Atomization energy at 298.15 K (kcal/mol): -1856.6993570691
Atomization enthalpy at 298.15 K (kcal/mol): -1867.368265087
Atomization free energy at 298.15 K (kcal/mol): -1721.837005316