Molecule SMILES: CC12C3CC1OC(=O)C23
Rotational constants A, B, C (GHz): 2.84428, 1.61454, 1.43083
Dipole moment mu (Debye): 4.8625
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 976.8866
Zero-point vibrational energy (Hartree): 0.137361
Internal energy at 0 K (Hartree): -421.847698
Internal energy at 298.15 K (Hartree): -421.840555
Enthalpy at 298.15 K (Hartree): -421.839611
Free energy at 298.15 K (Hartree): -421.879112
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1750.0924805681
Atomization energy at 298.15 K (kcal/mol): -1760.7199729921
Atomization enthalpy at 298.15 K (kcal/mol): -1770.202889
Atomization free energy at 298.15 K (kcal/mol): -1633.6650882171