Molecule SMILES: C1CC2(C1)C3(O2)COC3
Rotational constants A, B, C (GHz): 3.49661, 1.12512, 1.094
Dipole moment mu (Debye): 2.0942
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1201.6106
Zero-point vibrational energy (Hartree): 0.158536
Internal energy at 0 K (Hartree): -422.971803
Internal energy at 298.15 K (Hartree): -422.96365
Enthalpy at 298.15 K (Hartree): -422.962706
Free energy at 298.15 K (Hartree): -423.004924
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1827.6268650991
Atomization energy at 298.15 K (kcal/mol): -1839.397678921
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0665869391
Atomization free energy at 298.15 K (kcal/mol): -1698.899668839