Molecule SMILES: OC12CCOC3C1CC23
Rotational constants A, B, C (GHz): 2.74121, 1.9539, 1.3627
Dipole moment mu (Debye): 1.7885
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 961.3782
Zero-point vibrational energy (Hartree): 0.161495
Internal energy at 0 K (Hartree): -422.981391
Internal energy at 298.15 K (Hartree): -422.974361
Enthalpy at 298.15 K (Hartree): -422.973417
Free energy at 298.15 K (Hartree): -423.012287
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1833.643421391
Atomization energy at 298.15 K (kcal/mol): -1846.1189278201
Atomization enthalpy at 298.15 K (kcal/mol): -1856.787835838
Atomization free energy at 298.15 K (kcal/mol): -1703.5200176061