Molecule SMILES: CC1C(O)COC1C=O
Rotational constants A, B, C (GHz): 1.86611, 1.78814, 1.51876
Dipole moment mu (Debye): 2.5555
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1024.7162
Zero-point vibrational energy (Hartree): 0.158753
Internal energy at 0 K (Hartree): -460.172155
Internal energy at 298.15 K (Hartree): -460.163224
Enthalpy at 298.15 K (Hartree): -460.16228
Free energy at 298.15 K (Hartree): -460.205805
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1816.6736955041
Atomization energy at 298.15 K (kcal/mol): -1827.9556798151
Atomization enthalpy at 298.15 K (kcal/mol): -1838.6245878331
Atomization free energy at 298.15 K (kcal/mol): -1688.022427833