Molecule SMILES: CC(C)C12CC1OC2=O
Rotational constants A, B, C (GHz): 2.5698, 1.43804, 1.07898
Dipole moment mu (Debye): 4.1393
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1165.8847
Zero-point vibrational energy (Hartree): 0.157912
Internal energy at 0 K (Hartree): -423.032144
Internal energy at 298.15 K (Hartree): -423.023279
Enthalpy at 298.15 K (Hartree): -423.022335
Free energy at 298.15 K (Hartree): -423.065853
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1865.4913856681
Atomization energy at 298.15 K (kcal/mol): -1876.8154130821
Atomization enthalpy at 298.15 K (kcal/mol): -1887.4843211
Atomization free energy at 298.15 K (kcal/mol): -1737.1331647001