Molecule SMILES: COC1C(C)C2COC12
Rotational constants A, B, C (GHz): 2.14527, 1.74973, 1.23538
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1115.3363
Zero-point vibrational energy (Hartree): 0.182223
Internal energy at 0 K (Hartree): -424.1771
Internal energy at 298.15 K (Hartree): -424.168159
Enthalpy at 298.15 K (Hartree): -424.167215
Free energy at 298.15 K (Hartree): -424.210842
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1956.1099603581
Atomization energy at 298.15 K (kcal/mol): -1969.163402576
Atomization enthalpy at 298.15 K (kcal/mol): -1981.018302604
Atomization free energy at 298.15 K (kcal/mol): -1814.401485415