Molecule SMILES: CC(C1CO1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.71911, 1.02899, 0.9537
Dipole moment mu (Debye): 0.6581
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.102
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1296.5259
Zero-point vibrational energy (Hartree): 0.132417
Internal energy at 0 K (Hartree): -458.955111
Internal energy at 298.15 K (Hartree): -458.94552
Enthalpy at 298.15 K (Hartree): -458.944576
Free energy at 298.15 K (Hartree): -458.99103
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1680.8192520221
Atomization energy at 298.15 K (kcal/mol): -1689.909974905
Atomization enthalpy at 298.15 K (kcal/mol): -1699.392890913
Atomization free energy at 298.15 K (kcal/mol): -1566.9627640441