Molecule SMILES: C1CC(C1=O)(CO)CO
Rotational constants A, B, C (GHz): 1.90842, 1.53436, 1.29019
Dipole moment mu (Debye): 1.8828
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1114.9263
Zero-point vibrational energy (Hartree): 0.157524
Internal energy at 0 K (Hartree): -460.161308
Internal energy at 298.15 K (Hartree): -460.151703
Enthalpy at 298.15 K (Hartree): -460.150758
Free energy at 298.15 K (Hartree): -460.195942
Heat capacity at 298.15 K (cal/mol K): 35.035
Atomization energy at 0 K (kcal/mol): -1809.8671053811
Atomization energy at 298.15 K (kcal/mol): -1820.726148626
Atomization enthalpy at 298.15 K (kcal/mol): -1831.394429135
Atomization free energy at 298.15 K (kcal/mol): -1681.833306566