Molecule SMILES: C1OC1C12CC1OCC2
Rotational constants A, B, C (GHz): 3.99299, 1.17891, 1.06285
Dipole moment mu (Debye): 2.562
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1166.0822
Zero-point vibrational energy (Hartree): 0.160176
Internal energy at 0 K (Hartree): -422.98828
Internal energy at 298.15 K (Hartree): -422.980508
Enthalpy at 298.15 K (Hartree): -422.979564
Free energy at 298.15 K (Hartree): -423.020775
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1837.966330892
Atomization energy at 298.15 K (kcal/mol): -1849.9762256431
Atomization enthalpy at 298.15 K (kcal/mol): -1860.645133661
Atomization free energy at 298.15 K (kcal/mol): -1708.846313998