Molecule SMILES: CC1CC11OC(=O)C1O
Rotational constants A, B, C (GHz): 2.70146, 1.29016, 1.11146
Dipole moment mu (Debye): 3.1784
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1154.1771
Zero-point vibrational energy (Hartree): 0.133908
Internal energy at 0 K (Hartree): -458.965492
Internal energy at 298.15 K (Hartree): -458.95658
Enthalpy at 298.15 K (Hartree): -458.955635
Free energy at 298.15 K (Hartree): -458.999215
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1687.3334229511
Atomization energy at 298.15 K (kcal/mol): -1696.850224445
Atomization enthalpy at 298.15 K (kcal/mol): -1706.332512944
Atomization free energy at 298.15 K (kcal/mol): -1572.098925209