Molecule SMILES: CC(C=O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.33637, 1.09149, 0.91782
Dipole moment mu (Debye): 2.9925
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1283.7657
Zero-point vibrational energy (Hartree): 0.157241
Internal energy at 0 K (Hartree): -422.995425
Internal energy at 298.15 K (Hartree): -422.986531
Enthalpy at 298.15 K (Hartree): -422.985587
Free energy at 298.15 K (Hartree): -423.029707
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1842.4498826971
Atomization energy at 298.15 K (kcal/mol): -1853.75571235
Atomization enthalpy at 298.15 K (kcal/mol): -1864.424620368
Atomization free energy at 298.15 K (kcal/mol): -1714.451224386