Molecule SMILES: CC12COC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.1237, 1.91532, 1.61788
Dipole moment mu (Debye): 1.2305
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 971.4377
Zero-point vibrational energy (Hartree): 0.157565
Internal energy at 0 K (Hartree): -422.976324
Internal energy at 298.15 K (Hartree): -422.967996
Enthalpy at 298.15 K (Hartree): -422.967052
Free energy at 298.15 K (Hartree): -423.008621
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1830.463833288
Atomization energy at 298.15 K (kcal/mol): -1842.1248330351
Atomization enthalpy at 298.15 K (kcal/mol): -1852.793741053
Atomization free energy at 298.15 K (kcal/mol): -1701.219569612