Molecule SMILES: C#CCCOC(=O)C=O
Rotational constants A, B, C (GHz): 4.80816, 0.66846, 0.59117
Dipole moment mu (Debye): 1.3004
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1750.5492
Zero-point vibrational energy (Hartree): 0.108664
Internal energy at 0 K (Hartree): -457.756439
Internal energy at 298.15 K (Hartree): -457.746721
Enthalpy at 298.15 K (Hartree): -457.745776
Free energy at 298.15 K (Hartree): -457.793006
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1556.4934038881
Atomization energy at 298.15 K (kcal/mol): -1563.72732764
Atomization enthalpy at 298.15 K (kcal/mol): -1572.023624129
Atomization free energy at 298.15 K (kcal/mol): -1456.414503514