Molecule SMILES: OC1CCOC11CC1
Rotational constants A, B, C (GHz): 3.03231, 2.14139, 1.57732
Dipole moment mu (Debye): 2.4012
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 867.9348
Zero-point vibrational energy (Hartree): 0.154185
Internal energy at 0 K (Hartree): -384.92495
Internal energy at 298.15 K (Hartree): -384.917415
Enthalpy at 298.15 K (Hartree): -384.916471
Free energy at 298.15 K (Hartree): -384.957032
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1702.0742368701
Atomization energy at 298.15 K (kcal/mol): -1713.343671001
Atomization enthalpy at 298.15 K (kcal/mol): -1723.420210523
Atomization free energy at 298.15 K (kcal/mol): -1581.8221771641