Molecule SMILES: OCC1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.31533, 1.12592, 1.05737
Dipole moment mu (Debye): 3.4652
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1205.4693
Zero-point vibrational energy (Hartree): 0.159205
Internal energy at 0 K (Hartree): -460.138995
Internal energy at 298.15 K (Hartree): -460.130446
Enthalpy at 298.15 K (Hartree): -460.129502
Free energy at 298.15 K (Hartree): -460.172842
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -1795.8654970641
Atomization energy at 298.15 K (kcal/mol): -1807.387189813
Atomization enthalpy at 298.15 K (kcal/mol): -1818.056097831
Atomization free energy at 298.15 K (kcal/mol): -1667.337848666