Molecule SMILES: CCOC1(C)C2COC12
Rotational constants A, B, C (GHz): 2.4114, 1.3874, 1.05509
Dipole moment mu (Debye): 1.4102
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1241.2531
Zero-point vibrational energy (Hartree): 0.180551
Internal energy at 0 K (Hartree): -424.174629
Internal energy at 298.15 K (Hartree): -424.165219
Enthalpy at 298.15 K (Hartree): -424.164275
Free energy at 298.15 K (Hartree): -424.208954
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -1954.5593856191
Atomization energy at 298.15 K (kcal/mol): -1967.318526116
Atomization enthalpy at 298.15 K (kcal/mol): -1979.173426144
Atomization free energy at 298.15 K (kcal/mol): -1813.216748423