Molecule SMILES: CCC(OC(C)=O)C=O
Rotational constants A, B, C (GHz): 2.00387, 1.27987, 0.92985
Dipole moment mu (Debye): 3.031
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1346.5014
Zero-point vibrational energy (Hartree): 0.155018
Internal energy at 0 K (Hartree): -460.21615
Internal energy at 298.15 K (Hartree): -460.205582
Enthalpy at 298.15 K (Hartree): -460.204638
Free energy at 298.15 K (Hartree): -460.252988
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1844.2809539591
Atomization energy at 298.15 K (kcal/mol): -1854.535706037
Atomization enthalpy at 298.15 K (kcal/mol): -1865.204614055
Atomization free energy at 298.15 K (kcal/mol): -1717.63018498