Molecule SMILES: CCCOC1COC1
Rotational constants A, B, C (GHz): 7.18181, 0.806, 0.76652
Dipole moment mu (Debye): 2.2666
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1524.7425
Zero-point vibrational energy (Hartree): 0.175808
Internal energy at 0 K (Hartree): -386.110764
Internal energy at 298.15 K (Hartree): -386.101633
Enthalpy at 298.15 K (Hartree): -386.100689
Free energy at 298.15 K (Hartree): -386.145822
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1818.3315742821
Atomization energy at 298.15 K (kcal/mol): -1830.376609537
Atomization enthalpy at 298.15 K (kcal/mol): -1841.639141069
Atomization free energy at 298.15 K (kcal/mol): -1686.576019588