Molecule SMILES: C1COC(OC1)CO
Rotational constants A, B, C (GHz): 3.89328, 1.56047, 1.31488
Dipole moment mu (Debye): 1.5756
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 979.0811
Zero-point vibrational energy (Hartree): 0.1544
Internal energy at 0 K (Hartree): -422.069681
Internal energy at 298.15 K (Hartree): -422.061772
Enthalpy at 298.15 K (Hartree): -422.060828
Free energy at 298.15 K (Hartree): -422.102072
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1656.2183891861
Atomization energy at 298.15 K (kcal/mol): -1667.252507442
Atomization enthalpy at 298.15 K (kcal/mol): -1677.329046964
Atomization free energy at 298.15 K (kcal/mol): -1535.9042060891