Molecule SMILES: C1COCC(CO1)CO
Rotational constants A, B, C (GHz): 2.97908, 1.11173, 0.87014
Dipole moment mu (Debye): 2.8594
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1350.4016
Zero-point vibrational energy (Hartree): 0.183391
Internal energy at 0 K (Hartree): -461.340488
Internal energy at 298.15 K (Hartree): -461.331391
Enthalpy at 298.15 K (Hartree): -461.330447
Free energy at 298.15 K (Hartree): -461.374521
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1921.9615480871
Atomization energy at 298.15 K (kcal/mol): -1934.916471392
Atomization enthalpy at 298.15 K (kcal/mol): -1946.7713714201
Atomization free energy at 298.15 K (kcal/mol): -1780.179654591