Molecule SMILES: CC1C(C)(O)C11CCO1
Rotational constants A, B, C (GHz): 2.16787, 1.47374, 1.21707
Dipole moment mu (Debye): 1.2546
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1172.2335
Zero-point vibrational energy (Hartree): 0.179843
Internal energy at 0 K (Hartree): -424.194829
Internal energy at 298.15 K (Hartree): -424.184848
Enthalpy at 298.15 K (Hartree): -424.183904
Free energy at 298.15 K (Hartree): -424.229291
Heat capacity at 298.15 K (cal/mol K): 36.897
Atomization energy at 0 K (kcal/mol): -1967.2350674191
Atomization energy at 298.15 K (kcal/mol): -1979.635900277
Atomization enthalpy at 298.15 K (kcal/mol): -1991.490800305
Atomization free energy at 298.15 K (kcal/mol): -1825.978398956