Molecule SMILES: CC1C(C)C11COC1
Rotational constants A, B, C (GHz): 3.11144, 1.57951, 1.39445
Dipole moment mu (Debye): 2.0284
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1013.4072
Zero-point vibrational energy (Hartree): 0.176189
Internal energy at 0 K (Hartree): -348.971112
Internal energy at 298.15 K (Hartree): -348.962428
Enthalpy at 298.15 K (Hartree): -348.961484
Free energy at 298.15 K (Hartree): -349.00417
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1867.3745401771
Atomization energy at 298.15 K (kcal/mol): -1879.7006994641
Atomization enthalpy at 298.15 K (kcal/mol): -1890.963230996
Atomization free energy at 298.15 K (kcal/mol): -1734.619991155