Molecule SMILES: C1CC11C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.20894, 1.65715, 1.48236
Dipole moment mu (Debye): 1.5438
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 961.2679
Zero-point vibrational energy (Hartree): 0.161136
Internal energy at 0 K (Hartree): -385.839142
Internal energy at 298.15 K (Hartree): -385.832303
Enthalpy at 298.15 K (Hartree): -385.831359
Free energy at 298.15 K (Hartree): -385.870092
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1881.056746413
Atomization energy at 298.15 K (kcal/mol): -1893.6527345701
Atomization enthalpy at 298.15 K (kcal/mol): -1904.321642588
Atomization free energy at 298.15 K (kcal/mol): -1751.2232517861