Molecule SMILES: CCCOCC(O)CO
Rotational constants A, B, C (GHz): 6.38639, 0.50679, 0.48454
Dipole moment mu (Debye): 3.2955
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 2307.5524
Zero-point vibrational energy (Hartree): 0.203281
Internal energy at 0 K (Hartree): -462.553402
Internal energy at 298.15 K (Hartree): -462.542021
Enthalpy at 298.15 K (Hartree): -462.541076
Free energy at 298.15 K (Hartree): -462.591169
Heat capacity at 298.15 K (cal/mol K): 39.842
Atomization energy at 0 K (kcal/mol): -2055.2243793991
Atomization energy at 298.15 K (kcal/mol): -2068.5231776361
Atomization enthalpy at 298.15 K (kcal/mol): -2081.563442165
Atomization free energy at 298.15 K (kcal/mol): -1902.414642737