Molecule SMILES: OC1CC2(O)CC2C1=O
Rotational constants A, B, C (GHz): 2.68592, 1.46136, 1.21355
Dipole moment mu (Debye): 2.6298
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1053.3158
Zero-point vibrational energy (Hartree): 0.135499
Internal energy at 0 K (Hartree): -458.970409
Internal energy at 298.15 K (Hartree): -458.962175
Enthalpy at 298.15 K (Hartree): -458.961231
Free energy at 298.15 K (Hartree): -459.00297
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1690.4188847041
Atomization energy at 298.15 K (kcal/mol): -1700.3611373
Atomization enthalpy at 298.15 K (kcal/mol): -1709.844053308
Atomization free energy at 298.15 K (kcal/mol): -1574.455221504