Molecule SMILES: CC(CO)OC(=O)C#C
Rotational constants A, B, C (GHz): 2.86535, 0.97138, 0.8095
Dipole moment mu (Debye): 1.343
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1418.6313
Zero-point vibrational energy (Hartree): 0.132534
Internal energy at 0 K (Hartree): -458.953605
Internal energy at 298.15 K (Hartree): -458.943633
Enthalpy at 298.15 K (Hartree): -458.942688
Free energy at 298.15 K (Hartree): -458.989221
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1679.8742234681
Atomization energy at 298.15 K (kcal/mol): -1688.725865422
Atomization enthalpy at 298.15 K (kcal/mol): -1698.208153921
Atomization free energy at 298.15 K (kcal/mol): -1565.827600263