Molecule SMILES: CC1OC2C3CC3OC12
Rotational constants A, B, C (GHz): 2.90254, 1.6374, 1.49848
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 976.885
Zero-point vibrational energy (Hartree): 0.160398
Internal energy at 0 K (Hartree): -422.997518
Internal energy at 298.15 K (Hartree): -422.990121
Enthalpy at 298.15 K (Hartree): -422.989177
Free energy at 298.15 K (Hartree): -423.029224
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1843.7632590341
Atomization energy at 298.15 K (kcal/mol): -1856.0084696601
Atomization enthalpy at 298.15 K (kcal/mol): -1866.677377678
Atomization free energy at 298.15 K (kcal/mol): -1714.1481375391