Molecule SMILES: CC1C(C)C11COC1C
Rotational constants A, B, C (GHz): 2.40465, 1.21721, 1.09959
Dipole moment mu (Debye): 1.899
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1294.4298
Zero-point vibrational energy (Hartree): 0.203888
Internal energy at 0 K (Hartree): -388.268111
Internal energy at 298.15 K (Hartree): -388.257951
Enthalpy at 298.15 K (Hartree): -388.257007
Free energy at 298.15 K (Hartree): -388.302984
Heat capacity at 298.15 K (cal/mol K): 37.581
Atomization energy at 0 K (kcal/mol): -2149.553414806
Atomization energy at 298.15 K (kcal/mol): -2163.6196565501
Atomization enthalpy at 298.15 K (kcal/mol): -2176.660548588
Atomization free energy at 298.15 K (kcal/mol): -1995.4397144421