Molecule SMILES: CCOC1CC1(O)CC
Rotational constants A, B, C (GHz): 3.65572, 0.81646, 0.77334
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1634.5358
Zero-point vibrational energy (Hartree): 0.202739
Internal energy at 0 K (Hartree): -425.408729
Internal energy at 298.15 K (Hartree): -425.39796
Enthalpy at 298.15 K (Hartree): -425.397016
Free energy at 298.15 K (Hartree): -425.444838
Heat capacity at 298.15 K (cal/mol K): 39.483
Atomization energy at 0 K (kcal/mol): -2101.1166226051
Atomization energy at 298.15 K (kcal/mol): -2114.8000838591
Atomization enthalpy at 298.15 K (kcal/mol): -2127.840975897
Atomization free energy at 298.15 K (kcal/mol): -1947.5224996931