Molecule SMILES: CC(=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.58477, 1.39553, 1.18242
Dipole moment mu (Debye): 2.2838
Isotropic polarizability alpha (Bohr^3): 57.99
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 979.9914
Zero-point vibrational energy (Hartree): 0.105009
Internal energy at 0 K (Hartree): -419.721007
Internal energy at 298.15 K (Hartree): -419.713162
Enthalpy at 298.15 K (Hartree): -419.712218
Free energy at 298.15 K (Hartree): -419.75505
Heat capacity at 298.15 K (cal/mol K): 27.069
Atomization energy at 0 K (kcal/mol): -1438.1075559481
Atomization energy at 298.15 K (kcal/mol): -1445.627623804
Atomization enthalpy at 298.15 K (kcal/mol): -1453.332179306
Atomization free energy at 298.15 K (kcal/mol): -1345.5719412631