Molecule SMILES: C(OCC1CO1)C1CO1
Rotational constants A, B, C (GHz): 7.07073, 0.56321, 0.5569
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1977.57
Zero-point vibrational energy (Hartree): 0.156966
Internal energy at 0 K (Hartree): -460.093652
Internal energy at 298.15 K (Hartree): -460.0843
Enthalpy at 298.15 K (Hartree): -460.083356
Free energy at 298.15 K (Hartree): -460.129679
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1767.4123564771
Atomization energy at 298.15 K (kcal/mol): -1778.4301594991
Atomization enthalpy at 298.15 K (kcal/mol): -1789.099067517
Atomization free energy at 298.15 K (kcal/mol): -1640.2526776991