Molecule SMILES: CC1=C(C(=O)OC1)CO
Rotational constants A, B, C (GHz): 2.22411, 1.57526, 0.93823
Dipole moment mu (Debye): 4.0454
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1201.9878
Zero-point vibrational energy (Hartree): 0.13494
Internal energy at 0 K (Hartree): -459.01586
Internal energy at 298.15 K (Hartree): -459.006696
Enthalpy at 298.15 K (Hartree): -459.005752
Free energy at 298.15 K (Hartree): -459.051015
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1718.9397962631
Atomization energy at 298.15 K (kcal/mol): -1728.298465489
Atomization enthalpy at 298.15 K (kcal/mol): -1737.781381497
Atomization free energy at 298.15 K (kcal/mol): -1604.603891409