Molecule SMILES: CC1C(O)C11CCC1C
Rotational constants A, B, C (GHz): 2.42088, 1.2403, 1.0916
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1280.7927
Zero-point vibrational energy (Hartree): 0.204128
Internal energy at 0 K (Hartree): -388.26826
Internal energy at 298.15 K (Hartree): -388.258105
Enthalpy at 298.15 K (Hartree): -388.25716
Free energy at 298.15 K (Hartree): -388.303765
Heat capacity at 298.15 K (cal/mol K): 37.944
Atomization energy at 0 K (kcal/mol): -2149.646913647
Atomization energy at 298.15 K (kcal/mol): -2163.716292936
Atomization enthalpy at 298.15 K (kcal/mol): -2176.756557465
Atomization free energy at 298.15 K (kcal/mol): -1995.929798971