Molecule SMILES: CC1OCOC2CC12O
Rotational constants A, B, C (GHz): 2.17183, 1.87717, 1.26356
Dipole moment mu (Debye): 1.8196
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1045.0921
Zero-point vibrational energy (Hartree): 0.158868
Internal energy at 0 K (Hartree): -460.144164
Internal energy at 298.15 K (Hartree): -460.135771
Enthalpy at 298.15 K (Hartree): -460.134827
Free energy at 298.15 K (Hartree): -460.176648
Heat capacity at 298.15 K (cal/mol K): 32.86
Atomization energy at 0 K (kcal/mol): -1799.1090910851
Atomization energy at 298.15 K (kcal/mol): -1810.728675238
Atomization enthalpy at 298.15 K (kcal/mol): -1821.397583256
Atomization free energy at 298.15 K (kcal/mol): -1669.72614792