Molecule SMILES: OCC(O)CC1CCO1
Rotational constants A, B, C (GHz): 4.23552, 0.70826, 0.70235
Dipole moment mu (Debye): 3.801
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1687.7211
Zero-point vibrational energy (Hartree): 0.181568
Internal energy at 0 K (Hartree): -461.335187
Internal energy at 298.15 K (Hartree): -461.325344
Enthalpy at 298.15 K (Hartree): -461.3244
Free energy at 298.15 K (Hartree): -461.371034
Heat capacity at 298.15 K (cal/mol K): 35.538
Atomization energy at 0 K (kcal/mol): -1918.6351228781
Atomization energy at 298.15 K (kcal/mol): -1931.121924469
Atomization enthalpy at 298.15 K (kcal/mol): -1942.976824497
Atomization free energy at 298.15 K (kcal/mol): -1777.9915307081