Molecule SMILES: CC(O)CC12CC1OC2
Rotational constants A, B, C (GHz): 3.71065, 0.9618, 0.85924
Dipole moment mu (Debye): 3.3201
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1409.667
Zero-point vibrational energy (Hartree): 0.180959
Internal energy at 0 K (Hartree): -424.181224
Internal energy at 298.15 K (Hartree): -424.171849
Enthalpy at 298.15 K (Hartree): -424.170905
Free energy at 298.15 K (Hartree): -424.215704
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -1958.6978074741
Atomization energy at 298.15 K (kcal/mol): -1971.4789107861
Atomization enthalpy at 298.15 K (kcal/mol): -1983.333810814
Atomization free energy at 298.15 K (kcal/mol): -1817.452434173