Molecule SMILES: C(COC(=O)CO)O
Rotational constants A, B, C (GHz): 5.54976, 0.90799, 0.81567
Dipole moment mu (Debye): 1.8398
Isotropic polarizability alpha (Bohr^3): 58.41
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1351.0697
Zero-point vibrational energy (Hartree): 0.128418
Internal energy at 0 K (Hartree): -458.034662
Internal energy at 298.15 K (Hartree): -458.025533
Enthalpy at 298.15 K (Hartree): -458.024589
Free energy at 298.15 K (Hartree): -458.069788
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1497.9104186661
Atomization energy at 298.15 K (kcal/mol): -1506.401242945
Atomization enthalpy at 298.15 K (kcal/mol): -1515.291790457
Atomization free energy at 298.15 K (kcal/mol): -1392.427410784