Molecule SMILES: OC1CC(O)(C=O)C1O
Rotational constants A, B, C (GHz): 2.07861, 1.60549, 1.46035
Dipole moment mu (Debye): 3.2085
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1005.253
Zero-point vibrational energy (Hartree): 0.133723
Internal energy at 0 K (Hartree): -496.089091
Internal energy at 298.15 K (Hartree): -496.080332
Enthalpy at 298.15 K (Hartree): -496.079388
Free energy at 298.15 K (Hartree): -496.121976
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -1628.2170550791
Atomization energy at 298.15 K (kcal/mol): -1637.829237941
Atomization enthalpy at 298.15 K (kcal/mol): -1647.312153949
Atomization free energy at 298.15 K (kcal/mol): -1512.2006811231