Molecule SMILES: COCCC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.99139, 0.81298, 0.69372
Dipole moment mu (Debye): 2.7856
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1635.4948
Zero-point vibrational energy (Hartree): 0.156112
Internal energy at 0 K (Hartree): -460.13728
Internal energy at 298.15 K (Hartree): -460.12725
Enthalpy at 298.15 K (Hartree): -460.126306
Free energy at 298.15 K (Hartree): -460.174033
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1794.7893191291
Atomization energy at 298.15 K (kcal/mol): -1805.3816710491
Atomization enthalpy at 298.15 K (kcal/mol): -1816.0505790671
Atomization free energy at 298.15 K (kcal/mol): -1668.0852118851