Molecule SMILES: CCC#CC(=O)OCC
Rotational constants A, B, C (GHz): 4.83154, 0.57273, 0.51899
Dipole moment mu (Debye): 2.2643
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 2168.7999
Zero-point vibrational energy (Hartree): 0.156476
Internal energy at 0 K (Hartree): -423.040905
Internal energy at 298.15 K (Hartree): -423.030175
Enthalpy at 298.15 K (Hartree): -423.029231
Free energy at 298.15 K (Hartree): -423.078662
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -1870.9889920171
Atomization energy at 298.15 K (kcal/mol): -1881.142715146
Atomization enthalpy at 298.15 K (kcal/mol): -1891.811623164
Atomization free energy at 298.15 K (kcal/mol): -1745.1709274811