Molecule SMILES: OC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 4.11261, 1.85054, 1.65288
Dipole moment mu (Debye): 1.6681
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 824.4525
Zero-point vibrational energy (Hartree): 0.129847
Internal energy at 0 K (Hartree): -383.667372
Internal energy at 298.15 K (Hartree): -383.660476
Enthalpy at 298.15 K (Hartree): -383.659532
Free energy at 298.15 K (Hartree): -383.698178
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1540.784343582
Atomization energy at 298.15 K (kcal/mol): -1550.677650476
Atomization enthalpy at 298.15 K (kcal/mol): -1559.568197988
Atomization free energy at 298.15 K (kcal/mol): -1433.102544164