Molecule SMILES: CC1(C)CC11OCC1=O
Rotational constants A, B, C (GHz): 2.50377, 1.48671, 1.14701
Dipole moment mu (Debye): 1.401
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1136.7904
Zero-point vibrational energy (Hartree): 0.156389
Internal energy at 0 K (Hartree): -423.017387
Internal energy at 298.15 K (Hartree): -423.008202
Enthalpy at 298.15 K (Hartree): -423.007258
Free energy at 298.15 K (Hartree): -423.051004
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1856.2312353551
Atomization energy at 298.15 K (kcal/mol): -1867.354459889
Atomization enthalpy at 298.15 K (kcal/mol): -1878.023367907
Atomization free energy at 298.15 K (kcal/mol): -1727.815283559