Molecule SMILES: CC(=O)C(=O)OCC#C
Rotational constants A, B, C (GHz): 3.55551, 0.90078, 0.83436
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1399.862
Zero-point vibrational energy (Hartree): 0.10809
Internal energy at 0 K (Hartree): -457.764524
Internal energy at 298.15 K (Hartree): -457.754696
Enthalpy at 298.15 K (Hartree): -457.753752
Free energy at 298.15 K (Hartree): -457.801121
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1561.5668141531
Atomization energy at 298.15 K (kcal/mol): -1568.7317119151
Atomization enthalpy at 298.15 K (kcal/mol): -1577.0286359131
Atomization free energy at 298.15 K (kcal/mol): -1461.506739049