Molecule SMILES: OCC(O)C1CCCC1
Rotational constants A, B, C (GHz): 3.34293, 0.90833, 0.76785
Dipole moment mu (Debye): 2.4923
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1533.7007
Zero-point vibrational energy (Hartree): 0.206978
Internal energy at 0 K (Hartree): -425.438586
Internal energy at 298.15 K (Hartree): -425.429
Enthalpy at 298.15 K (Hartree): -425.428056
Free energy at 298.15 K (Hartree): -425.473801
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -2119.852158818
Atomization energy at 298.15 K (kcal/mol): -2134.277963219
Atomization enthalpy at 298.15 K (kcal/mol): -2147.3188552571
Atomization free energy at 298.15 K (kcal/mol): -1965.69704286