Molecule SMILES: OC1CC11COC1
Rotational constants A, B, C (GHz): 5.28923, 2.05475, 1.81323
Dipole moment mu (Debye): 3.0469
Isotropic polarizability alpha (Bohr^3): 57.34
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 725.7276
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -345.602641
Internal energy at 298.15 K (Hartree): -345.59584
Enthalpy at 298.15 K (Hartree): -345.594896
Free energy at 298.15 K (Hartree): -345.633382
Heat capacity at 298.15 K (cal/mol K): 24.974
Atomization energy at 0 K (kcal/mol): -1404.0131094511
Atomization energy at 298.15 K (kcal/mol): -1413.0768494471
Atomization enthalpy at 298.15 K (kcal/mol): -1421.375028463
Atomization free energy at 298.15 K (kcal/mol): -1305.417640353