Molecule SMILES: C1C2OC34CC3(OC4)C12
Rotational constants A, B, C (GHz): 3.36328, 1.75177, 1.64365
Dipole moment mu (Debye): 1.056
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 879.6219
Zero-point vibrational energy (Hartree): 0.136852
Internal energy at 0 K (Hartree): -421.732482
Internal energy at 298.15 K (Hartree): -421.725983
Enthalpy at 298.15 K (Hartree): -421.725038
Free energy at 298.15 K (Hartree): -421.762893
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1677.7934036241
Atomization energy at 298.15 K (kcal/mol): -1688.8250118441
Atomization enthalpy at 298.15 K (kcal/mol): -1698.307300343
Atomization free energy at 298.15 K (kcal/mol): -1560.736619746