Molecule SMILES: C1COC(O1)CCO
Rotational constants A, B, C (GHz): 5.91732, 1.0313, 0.9223
Dipole moment mu (Debye): 2.1975
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1245.7858
Zero-point vibrational energy (Hartree): 0.153754
Internal energy at 0 K (Hartree): -422.06961
Internal energy at 298.15 K (Hartree): -422.061073
Enthalpy at 298.15 K (Hartree): -422.060129
Free energy at 298.15 K (Hartree): -422.103904
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1656.1738360471
Atomization energy at 298.15 K (kcal/mol): -1666.8138786511
Atomization enthalpy at 298.15 K (kcal/mol): -1676.890418173
Atomization free energy at 298.15 K (kcal/mol): -1537.053802577