Molecule SMILES: CC1OC11CC2C(O)C12
Rotational constants A, B, C (GHz): 2.92421, 1.33927, 1.16627
Dipole moment mu (Debye): 1.6987
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1130.4376
Zero-point vibrational energy (Hartree): 0.157827
Internal energy at 0 K (Hartree): -422.97308
Internal energy at 298.15 K (Hartree): -422.964515
Enthalpy at 298.15 K (Hartree): -422.963571
Free energy at 298.15 K (Hartree): -423.006103
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1828.4281940921
Atomization energy at 298.15 K (kcal/mol): -1839.940474206
Atomization enthalpy at 298.15 K (kcal/mol): -1850.609382224
Atomization free energy at 298.15 K (kcal/mol): -1699.63950195