Molecule SMILES: CCCOC(=O)C#CC
Rotational constants A, B, C (GHz): 4.66017, 0.57993, 0.52244
Dipole moment mu (Debye): 2.3979
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 2143.8159
Zero-point vibrational energy (Hartree): 0.155934
Internal energy at 0 K (Hartree): -423.041387
Internal energy at 298.15 K (Hartree): -423.030352
Enthalpy at 298.15 K (Hartree): -423.029408
Free energy at 298.15 K (Hartree): -423.080397
Heat capacity at 298.15 K (cal/mol K): 36.364
Atomization energy at 0 K (kcal/mol): -1871.291451355
Atomization energy at 298.15 K (kcal/mol): -1881.253784239
Atomization enthalpy at 298.15 K (kcal/mol): -1891.922692257
Atomization free energy at 298.15 K (kcal/mol): -1746.259655596