Molecule SMILES: CCOC1CCCOC1
Rotational constants A, B, C (GHz): 4.00174, 0.83571, 0.73296
Dipole moment mu (Debye): 0.6555
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1626.4299
Zero-point vibrational energy (Hartree): 0.206446
Internal energy at 0 K (Hartree): -425.432852
Internal energy at 298.15 K (Hartree): -425.423346
Enthalpy at 298.15 K (Hartree): -425.422402
Free energy at 298.15 K (Hartree): -425.468093
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -2116.2540222121
Atomization energy at 298.15 K (kcal/mol): -2130.7300273331
Atomization enthalpy at 298.15 K (kcal/mol): -2143.770919371
Atomization free energy at 298.15 K (kcal/mol): -1962.115221488