Molecule SMILES: CC(O)(CO)C1CC1O
Rotational constants A, B, C (GHz): 3.02741, 1.07885, 1.00147
Dipole moment mu (Debye): 3.9822
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1280.6011
Zero-point vibrational energy (Hartree): 0.180645
Internal energy at 0 K (Hartree): -461.338059
Internal energy at 298.15 K (Hartree): -461.328142
Enthalpy at 298.15 K (Hartree): -461.327198
Free energy at 298.15 K (Hartree): -461.372194
Heat capacity at 298.15 K (cal/mol K): 38.404
Atomization energy at 0 K (kcal/mol): -1920.4373287261
Atomization energy at 298.15 K (kcal/mol): -1932.8776946511
Atomization enthalpy at 298.15 K (kcal/mol): -1944.7325946791
Atomization free energy at 298.15 K (kcal/mol): -1778.719441148