Molecule SMILES: OCC12CC1C(O)C2=O
Rotational constants A, B, C (GHz): 3.00222, 1.29835, 1.02814
Dipole moment mu (Debye): 2.3714
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1153.4489
Zero-point vibrational energy (Hartree): 0.134774
Internal energy at 0 K (Hartree): -458.939039
Internal energy at 298.15 K (Hartree): -458.930169
Enthalpy at 298.15 K (Hartree): -458.929225
Free energy at 298.15 K (Hartree): -458.97304
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1670.7339273741
Atomization energy at 298.15 K (kcal/mol): -1680.277084246
Atomization enthalpy at 298.15 K (kcal/mol): -1689.760000254
Atomization free energy at 298.15 K (kcal/mol): -1555.6738771341