Molecule SMILES: C1OCC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.41068, 1.46371, 1.30641
Dipole moment mu (Debye): 2.0069
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1020.0586
Zero-point vibrational energy (Hartree): 0.161044
Internal energy at 0 K (Hartree): -422.973729
Internal energy at 298.15 K (Hartree): -422.966523
Enthalpy at 298.15 K (Hartree): -422.965579
Free energy at 298.15 K (Hartree): -423.005577
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1828.8354474331
Atomization energy at 298.15 K (kcal/mol): -1841.200512278
Atomization enthalpy at 298.15 K (kcal/mol): -1851.869420296
Atomization free energy at 298.15 K (kcal/mol): -1699.3094322161