Molecule SMILES: CC(O)C(=O)OCC#C
Rotational constants A, B, C (GHz): 3.21527, 0.91147, 0.84507
Dipole moment mu (Debye): 2.5458
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1411.3386
Zero-point vibrational energy (Hartree): 0.132218
Internal energy at 0 K (Hartree): -458.956534
Internal energy at 298.15 K (Hartree): -458.946458
Enthalpy at 298.15 K (Hartree): -458.945514
Free energy at 298.15 K (Hartree): -458.99299
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1681.712197329
Atomization energy at 298.15 K (kcal/mol): -1690.498578347
Atomization enthalpy at 298.15 K (kcal/mol): -1699.981494355
Atomization free energy at 298.15 K (kcal/mol): -1568.192681684