Molecule SMILES: CCC1(CCO)CCO1
Rotational constants A, B, C (GHz): 2.05203, 1.16344, 0.8854
Dipole moment mu (Debye): 1.3992
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1433.2875
Zero-point vibrational energy (Hartree): 0.204286
Internal energy at 0 K (Hartree): -425.409447
Internal energy at 298.15 K (Hartree): -425.39896
Enthalpy at 298.15 K (Hartree): -425.398015
Free energy at 298.15 K (Hartree): -425.445643
Heat capacity at 298.15 K (cal/mol K): 38.012
Atomization energy at 0 K (kcal/mol): -2101.5671740671
Atomization energy at 298.15 K (kcal/mol): -2115.4275928591
Atomization enthalpy at 298.15 K (kcal/mol): -2128.467857388
Atomization free energy at 298.15 K (kcal/mol): -1948.0276444381