Molecule SMILES: C(CCOCCO)CO
Rotational constants A, B, C (GHz): 6.32457, 0.41431, 0.39983
Dipole moment mu (Debye): 1.8983
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 2685.1889
Zero-point vibrational energy (Hartree): 0.20351
Internal energy at 0 K (Hartree): -462.544461
Internal energy at 298.15 K (Hartree): -462.532948
Enthalpy at 298.15 K (Hartree): -462.532004
Free energy at 298.15 K (Hartree): -462.583121
Heat capacity at 298.15 K (cal/mol K): 39.345
Atomization energy at 0 K (kcal/mol): -2049.6138214301
Atomization energy at 298.15 K (kcal/mol): -2062.8297884791
Atomization enthalpy at 298.15 K (kcal/mol): -2075.870680517
Atomization free energy at 298.15 K (kcal/mol): -1897.3644503051