Molecule SMILES: CC1CC2(C)OC(=O)C12
Rotational constants A, B, C (GHz): 2.1781, 1.82164, 1.18035
Dipole moment mu (Debye): 4.2826
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1097.4822
Zero-point vibrational energy (Hartree): 0.158428
Internal energy at 0 K (Hartree): -423.054709
Internal energy at 298.15 K (Hartree): -423.046148
Enthalpy at 298.15 K (Hartree): -423.045204
Free energy at 298.15 K (Hartree): -423.087741
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1879.6511262531
Atomization energy at 298.15 K (kcal/mol): -1891.1659164031
Atomization enthalpy at 298.15 K (kcal/mol): -1901.8348244211
Atomization free energy at 298.15 K (kcal/mol): -1750.8680816921