Molecule SMILES: O=C1CC(OCO1)C#C
Rotational constants A, B, C (GHz): 2.58803, 1.43395, 1.21513
Dipole moment mu (Debye): 3.4507
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1047.5438
Zero-point vibrational energy (Hartree): 0.112326
Internal energy at 0 K (Hartree): -457.756603
Internal energy at 298.15 K (Hartree): -457.748661
Enthalpy at 298.15 K (Hartree): -457.747717
Free energy at 298.15 K (Hartree): -457.789629
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1556.5963153641
Atomization energy at 298.15 K (kcal/mol): -1564.9446951001
Atomization enthalpy at 298.15 K (kcal/mol): -1573.2416190981
Atomization free energy at 298.15 K (kcal/mol): -1454.295405621