Molecule SMILES: C1CCOC2(C1)COC2
Rotational constants A, B, C (GHz): 3.26131, 1.281, 1.14263
Dipole moment mu (Debye): 2.4703
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1156.6651
Zero-point vibrational energy (Hartree): 0.184442
Internal energy at 0 K (Hartree): -424.217126
Internal energy at 298.15 K (Hartree): -424.209123
Enthalpy at 298.15 K (Hartree): -424.208179
Free energy at 298.15 K (Hartree): -424.249783
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1981.2266355921
Atomization energy at 298.15 K (kcal/mol): -1994.8686812521
Atomization enthalpy at 298.15 K (kcal/mol): -2006.72358128
Atomization free energy at 298.15 K (kcal/mol): -1838.8373133841