Molecule SMILES: CC1=CC2OC3C(O2)C13
Rotational constants A, B, C (GHz): 3.23577, 1.69527, 1.51147
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 931.5146
Zero-point vibrational energy (Hartree): 0.137708
Internal energy at 0 K (Hartree): -421.821658
Internal energy at 298.15 K (Hartree): -421.814986
Enthalpy at 298.15 K (Hartree): -421.814042
Free energy at 298.15 K (Hartree): -421.852479
Heat capacity at 298.15 K (cal/mol K): 27.52
Atomization energy at 0 K (kcal/mol): -1733.7521462081
Atomization energy at 298.15 K (kcal/mol): -1744.675195371
Atomization enthalpy at 298.15 K (kcal/mol): -1754.158111379
Atomization free energy at 298.15 K (kcal/mol): -1616.95264102