Molecule SMILES: CC1C2OC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.28989, 2.00142, 1.48739
Dipole moment mu (Debye): 1.2096
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 962.5839
Zero-point vibrational energy (Hartree): 0.15896
Internal energy at 0 K (Hartree): -422.979235
Internal energy at 298.15 K (Hartree): -422.971337
Enthalpy at 298.15 K (Hartree): -422.970393
Free energy at 298.15 K (Hartree): -423.011174
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1832.2905119871
Atomization energy at 298.15 K (kcal/mol): -1844.221340604
Atomization enthalpy at 298.15 K (kcal/mol): -1854.890248622
Atomization free energy at 298.15 K (kcal/mol): -1702.821600089