Molecule SMILES: CCCOC(C)CCO
Rotational constants A, B, C (GHz): 2.35406, 0.68182, 0.55367
Dipole moment mu (Debye): 1.799
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 2088.8581
Zero-point vibrational energy (Hartree): 0.225771
Internal energy at 0 K (Hartree): -426.625637
Internal energy at 298.15 K (Hartree): -426.613573
Enthalpy at 298.15 K (Hartree): -426.612628
Free energy at 298.15 K (Hartree): -426.664643
Heat capacity at 298.15 K (cal/mol K): 41.966
Atomization energy at 0 K (kcal/mol): -2236.8857248631
Atomization energy at 298.15 K (kcal/mol): -2251.53366745
Atomization enthalpy at 298.15 K (kcal/mol): -2265.759923989
Atomization free energy at 298.15 K (kcal/mol): -2071.738533752