Molecule SMILES: C#CCC(=O)COC=O
Rotational constants A, B, C (GHz): 5.3223, 0.71312, 0.64589
Dipole moment mu (Debye): 5.4395
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1627.5156
Zero-point vibrational energy (Hartree): 0.108106
Internal energy at 0 K (Hartree): -457.755233
Internal energy at 298.15 K (Hartree): -457.745625
Enthalpy at 298.15 K (Hartree): -457.744681
Free energy at 298.15 K (Hartree): -457.791191
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1555.736628034
Atomization energy at 298.15 K (kcal/mol): -1563.039577776
Atomization enthalpy at 298.15 K (kcal/mol): -1571.336501774
Atomization free energy at 298.15 K (kcal/mol): -1455.2755746791