Molecule SMILES: CC1(C)OC11CCC1=O
Rotational constants A, B, C (GHz): 2.55636, 1.46299, 1.11573
Dipole moment mu (Debye): 3.2874
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1154.3823
Zero-point vibrational energy (Hartree): 0.155979
Internal energy at 0 K (Hartree): -423.028666
Internal energy at 298.15 K (Hartree): -423.019372
Enthalpy at 298.15 K (Hartree): -423.018427
Free energy at 298.15 K (Hartree): -423.062532
Heat capacity at 298.15 K (cal/mol K): 34.597
Atomization energy at 0 K (kcal/mol): -1863.3089093661
Atomization energy at 298.15 K (kcal/mol): -1874.363735419
Atomization enthalpy at 298.15 K (kcal/mol): -1885.032015928
Atomization free energy at 298.15 K (kcal/mol): -1735.049207311