Molecule SMILES: CC(C=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.30492, 1.25562, 1.01239
Dipole moment mu (Debye): 4.5415
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1241.9968
Zero-point vibrational energy (Hartree): 0.156212
Internal energy at 0 K (Hartree): -460.140856
Internal energy at 298.15 K (Hartree): -460.130883
Enthalpy at 298.15 K (Hartree): -460.129939
Free energy at 298.15 K (Hartree): -460.176469
Heat capacity at 298.15 K (cal/mol K): 35.929
Atomization energy at 0 K (kcal/mol): -1797.0332913131
Atomization energy at 298.15 K (kcal/mol): -1807.661411246
Atomization enthalpy at 298.15 K (kcal/mol): -1818.330319264
Atomization free energy at 298.15 K (kcal/mol): -1669.6138238091