Molecule SMILES: CC(=O)C1OC2CCC12
Rotational constants A, B, C (GHz): 2.98802, 1.31734, 1.26923
Dipole moment mu (Debye): 3.5272
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1106.6217
Zero-point vibrational energy (Hartree): 0.158049
Internal energy at 0 K (Hartree): -423.008369
Internal energy at 298.15 K (Hartree): -422.999706
Enthalpy at 298.15 K (Hartree): -422.998762
Free energy at 298.15 K (Hartree): -423.042798
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1850.5723591931
Atomization energy at 298.15 K (kcal/mol): -1862.0231434251
Atomization enthalpy at 298.15 K (kcal/mol): -1872.692051443
Atomization free energy at 298.15 K (kcal/mol): -1722.665944705