Molecule SMILES: OCC(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.45705, 1.14765, 0.93733
Dipole moment mu (Debye): 2.7351
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1257.5988
Zero-point vibrational energy (Hartree): 0.107679
Internal energy at 0 K (Hartree): -457.733083
Internal energy at 298.15 K (Hartree): -457.72302
Enthalpy at 298.15 K (Hartree): -457.722076
Free energy at 298.15 K (Hartree): -457.769323
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1541.8373036841
Atomization energy at 298.15 K (kcal/mol): -1548.854736831
Atomization enthalpy at 298.15 K (kcal/mol): -1557.151660829
Atomization free energy at 298.15 K (kcal/mol): -1441.553207867