Molecule SMILES: C1CC12CC3(O2)COC3
Rotational constants A, B, C (GHz): 4.84887, 1.01342, 0.98609
Dipole moment mu (Debye): 2.3239
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1259.6574
Zero-point vibrational energy (Hartree): 0.158333
Internal energy at 0 K (Hartree): -422.969005
Internal energy at 298.15 K (Hartree): -422.960876
Enthalpy at 298.15 K (Hartree): -422.959931
Free energy at 298.15 K (Hartree): -423.002337
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1825.8710949171
Atomization energy at 298.15 K (kcal/mol): -1837.6569689551
Atomization enthalpy at 298.15 K (kcal/mol): -1848.325249464
Atomization free energy at 298.15 K (kcal/mol): -1697.2763030561