Molecule SMILES: C1CCOCC2(C1)CC2
Rotational constants A, B, C (GHz): 2.47087, 1.48748, 1.13545
Dipole moment mu (Debye): 1.2398
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1185.7838
Zero-point vibrational energy (Hartree): 0.208274
Internal energy at 0 K (Hartree): -388.282752
Internal energy at 298.15 K (Hartree): -388.274217
Enthalpy at 298.15 K (Hartree): -388.273272
Free energy at 298.15 K (Hartree): -388.315864
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -2158.7407740751
Atomization energy at 298.15 K (kcal/mol): -2173.8267179441
Atomization enthalpy at 298.15 K (kcal/mol): -2186.866982473
Atomization free energy at 298.15 K (kcal/mol): -2003.522030362