Molecule SMILES: CC1OCC11CC2OC12
Rotational constants A, B, C (GHz): 2.98812, 1.38806, 1.22086
Dipole moment mu (Debye): 1.9431
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1088.3033
Zero-point vibrational energy (Hartree): 0.158362
Internal energy at 0 K (Hartree): -422.964861
Internal energy at 298.15 K (Hartree): -422.956704
Enthalpy at 298.15 K (Hartree): -422.95576
Free energy at 298.15 K (Hartree): -422.998028
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1823.2706976211
Atomization energy at 298.15 K (kcal/mol): -1835.0390014071
Atomization enthalpy at 298.15 K (kcal/mol): -1845.707909425
Atomization free energy at 298.15 K (kcal/mol): -1694.5723667751