Molecule SMILES: CC1=C(CO)C(O)CC1
Rotational constants A, B, C (GHz): 2.01913, 1.49631, 0.91539
Dipole moment mu (Debye): 2.6668
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1306.0734
Zero-point vibrational energy (Hartree): 0.181715
Internal energy at 0 K (Hartree): -424.238466
Internal energy at 298.15 K (Hartree): -424.228541
Enthalpy at 298.15 K (Hartree): -424.227597
Free energy at 298.15 K (Hartree): -424.273393
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -1994.6176776521
Atomization energy at 298.15 K (kcal/mol): -2007.053651014
Atomization enthalpy at 298.15 K (kcal/mol): -2018.9085510421
Atomization free energy at 298.15 K (kcal/mol): -1853.652800874