Molecule SMILES: C1CC11CCC2OC2C1
Rotational constants A, B, C (GHz): 3.20484, 1.38811, 1.17364
Dipole moment mu (Debye): 1.6635
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1121.2491
Zero-point vibrational energy (Hartree): 0.184676
Internal energy at 0 K (Hartree): -387.080431
Internal energy at 298.15 K (Hartree): -387.072738
Enthalpy at 298.15 K (Hartree): -387.071794
Free energy at 298.15 K (Hartree): -387.112374
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -2032.1251456
Atomization energy at 298.15 K (kcal/mol): -2045.9623465591
Atomization enthalpy at 298.15 K (kcal/mol): -2057.817246587
Atomization free energy at 298.15 K (kcal/mol): -1889.5438056381