Molecule SMILES: C(COC(CO)CO)O
Rotational constants A, B, C (GHz): 1.98236, 1.32692, 1.27931
Dipole moment mu (Debye): 2.4338
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1178.0096
Zero-point vibrational energy (Hartree): 0.182977
Internal energy at 0 K (Hartree): -498.475983
Internal energy at 298.15 K (Hartree): -498.466561
Enthalpy at 298.15 K (Hartree): -498.465617
Free energy at 298.15 K (Hartree): -498.510043
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -1870.3100272791
Atomization energy at 298.15 K (kcal/mol): -1883.0603826501
Atomization enthalpy at 298.15 K (kcal/mol): -1894.915282678
Atomization free energy at 298.15 K (kcal/mol): -1728.2890528541