Molecule SMILES: CC(=O)OCC(=O)C#C
Rotational constants A, B, C (GHz): 4.47558, 0.85682, 0.84239
Dipole moment mu (Debye): 2.7941
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1391.1891
Zero-point vibrational energy (Hartree): 0.108219
Internal energy at 0 K (Hartree): -457.773671
Internal energy at 298.15 K (Hartree): -457.763914
Enthalpy at 298.15 K (Hartree): -457.76297
Free energy at 298.15 K (Hartree): -457.809821
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1567.3066389761
Atomization energy at 298.15 K (kcal/mol): -1574.516089877
Atomization enthalpy at 298.15 K (kcal/mol): -1582.813013875
Atomization free energy at 298.15 K (kcal/mol): -1466.966067349