Molecule SMILES: CC1(CC2CO2)COC1
Rotational constants A, B, C (GHz): 3.59976, 0.95011, 0.88252
Dipole moment mu (Debye): 1.4097
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1387.1755
Zero-point vibrational energy (Hartree): 0.181298
Internal energy at 0 K (Hartree): -424.180966
Internal energy at 298.15 K (Hartree): -424.171667
Enthalpy at 298.15 K (Hartree): -424.170722
Free energy at 298.15 K (Hartree): -424.215872
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -1958.5359101521
Atomization energy at 298.15 K (kcal/mol): -1971.3647041481
Atomization enthalpy at 298.15 K (kcal/mol): -1983.2189766671
Atomization free energy at 298.15 K (kcal/mol): -1817.557855685