Molecule SMILES: CC1C2OC(CC=O)C12
Rotational constants A, B, C (GHz): 3.17099, 1.04495, 0.94201
Dipole moment mu (Debye): 3.9576
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1302.8768
Zero-point vibrational energy (Hartree): 0.157388
Internal energy at 0 K (Hartree): -422.988469
Internal energy at 298.15 K (Hartree): -422.979622
Enthalpy at 298.15 K (Hartree): -422.978678
Free energy at 298.15 K (Hartree): -423.022857
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1838.0849300931
Atomization energy at 298.15 K (kcal/mol): -1849.420252669
Atomization enthalpy at 298.15 K (kcal/mol): -1860.089160687
Atomization free energy at 298.15 K (kcal/mol): -1710.152787736