Molecule SMILES: COC1CCCOC1C
Rotational constants A, B, C (GHz): 2.04509, 1.58489, 1.06235
Dipole moment mu (Debye): 2.141
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1248.4296
Zero-point vibrational energy (Hartree): 0.205887
Internal energy at 0 K (Hartree): -425.432373
Internal energy at 298.15 K (Hartree): -425.422836
Enthalpy at 298.15 K (Hartree): -425.421892
Free energy at 298.15 K (Hartree): -425.46662
Heat capacity at 298.15 K (cal/mol K): 35.936
Atomization energy at 0 K (kcal/mol): -2115.9534454011
Atomization energy at 298.15 K (kcal/mol): -2130.4099977431
Atomization enthalpy at 298.15 K (kcal/mol): -2143.450889781
Atomization free energy at 298.15 K (kcal/mol): -1961.190900731