Molecule SMILES: CC1C(O)C(C)C11CC1
Rotational constants A, B, C (GHz): 1.92618, 1.76321, 1.1424
Dipole moment mu (Debye): 1.3263
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1194.4237
Zero-point vibrational energy (Hartree): 0.204393
Internal energy at 0 K (Hartree): -388.270284
Internal energy at 298.15 K (Hartree): -388.260443
Enthalpy at 298.15 K (Hartree): -388.259499
Free energy at 298.15 K (Hartree): -388.304451
Heat capacity at 298.15 K (cal/mol K): 37.994
Atomization energy at 0 K (kcal/mol): -2150.9169918631
Atomization energy at 298.15 K (kcal/mol): -2165.183408978
Atomization enthalpy at 298.15 K (kcal/mol): -2178.224301016
Atomization free energy at 298.15 K (kcal/mol): -1996.360270145