Molecule SMILES: CCC1OC2C(O)C12C
Rotational constants A, B, C (GHz): 2.28907, 1.34283, 1.14305
Dipole moment mu (Debye): 1.7347
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1224.2165
Zero-point vibrational energy (Hartree): 0.180862
Internal energy at 0 K (Hartree): -424.187865
Internal energy at 298.15 K (Hartree): -424.17836
Enthalpy at 298.15 K (Hartree): -424.177415
Free energy at 298.15 K (Hartree): -424.221842
Heat capacity at 298.15 K (cal/mol K): 35.921
Atomization energy at 0 K (kcal/mol): -1962.8650947431
Atomization energy at 298.15 K (kcal/mol): -1975.564621885
Atomization enthalpy at 298.15 K (kcal/mol): -1987.418894404
Atomization free energy at 298.15 K (kcal/mol): -1821.304084415