Molecule SMILES: CC1C2(O)C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.39822, 1.66629, 1.34606
Dipole moment mu (Debye): 2.3362
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1033.423
Zero-point vibrational energy (Hartree): 0.15754
Internal energy at 0 K (Hartree): -422.970432
Internal energy at 298.15 K (Hartree): -422.961771
Enthalpy at 298.15 K (Hartree): -422.960827
Free energy at 298.15 K (Hartree): -423.002951
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1826.7665502601
Atomization energy at 298.15 K (kcal/mol): -1838.21858951
Atomization enthalpy at 298.15 K (kcal/mol): -1848.887497528
Atomization free energy at 298.15 K (kcal/mol): -1697.661593582